Molecule:100755: Difference between revisions

InChI	1S/C15H23N5.ClHO4.2ClH.Fe/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;2-1(3,4)5;;;/h3-5,16-17H,6-11H2,1-2H3;(H,2,3,4,5);2*1H;/q;;;;+3/p-3/b18-12+,19-13+;;;;
InChI-Key	XTLBRFNUSVMBAM-DQIPMIPLSA-K
SMILES	C1C2C(C)=N3[Fe+3]([Cl-])([Cl-])456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1.Cl([O-])(=O)(=O)=O

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	[Fe(pabop)Cl2][CLO4]
Trivialname	n/a
Exact mass	498.016499756
Molecular formula	C15H23Cl3FeN5O4
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 09:58, 22 May 2024

‎

[Fe(pabop)Cl2][CLO4]

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

topic

Photocatalytic CO2 conversion to HCOOH

publication

Molecular Catalysis of the Electrochemical and Photochemical Reduction of CO2 with Earth-Abundant Metal Complexes. Selective Production of CO vs HCOOH by Switching of the Metal Center

investigation

Molecular Catalysis of the Electrochemical and Photochemical Reduction of CO2 with Earth-Abundant Metal Complexes. Selective Production of CO vs HCOOH by Switching of the Metal Center/Table 1

@@ Line 1: / Line 1: @@
 {{Molecule
 |abbrev=[Fe(pabop)Cl2][CLO4]
-|molecularFormula=
+|molecularFormula=C<sub>15</sub>H<sub>23</sub>Cl<sub>3</sub>FeN<sub>5</sub>O<sub>4</sub>
-|molecularMass=
+|molecularMass=498.016499756
 |moleculeKey=XTLBRFNUSVMBAM-DQIPMIPLSA-K
 |molOrRxn=
-   -INDIGO-02262415042D
+   -INDIGO-05172314152D
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 28 30 0 0 0
+M  V30 COUNTS 28 32 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 Cl 13.0 -3.925 0.0 0
+M  V30 1 C 7.50985 -3.90007 0.0 0
-M  V30 2 O 13.0 -4.925 0.0 0
+M  V30 2 C 9.24015 -3.89959 0.0 0
-M  V30 3 O 14.0 -3.925 0.0 0
+M  V30 3 C 8.37664 -3.39997 0.0 0
-M  V30 4 O 12.0 -3.925 0.0 0
+M  V30 4 C 9.24015 -4.90053 0.0 0
-M  V30 5 O 13.0 -2.925 0.0 0 CHG=-1
+M  V30 5 C 7.50985 -4.90502 0.0 0
-M  V30 6 C 7.50985 -3.90007 0.0 0
+M  V30 6 N 8.37882 -5.40003 0.0 0
-M  V30 7 C 9.24015 -3.89959 0.0 0
+M  V30 7 C 6.64382 -5.40502 0.0 0
-M  V30 8 C 8.37664 -3.39997 0.0 0
+M  V30 8 N 6.64382 -6.40502 0.0 0
-M  V30 9 C 9.24015 -4.90053 0.0 0
+M  V30 9 C 5.7778 -4.90502 0.0 0
-M  V30 10 C 7.50985 -4.90502 0.0 0
+M  V30 10 C 10.1062 -5.40053 0.0 0
-M  V30 11 N 8.37882 -5.40003 0.0 0
+M  V30 11 N 10.1062 -6.40053 0.0 0
-M  V30 12 C 6.64382 -5.40502 0.0 0
+M  V30 12 C 10.9722 -4.90053 0.0 0
-M  V30 13 N 6.64382 -6.40502 0.0 0
+M  V30 13 N 7.375 -7.625 0.0 0
-M  V30 14 C 5.7778 -4.90502 0.0 0
+M  V30 14 N 9.275 -7.6 0.0 0
-M  V30 15 C 10.1062 -5.40053 0.0 0
+M  V30 15 C 6.1028 -7.18002 0.0 0
-M  V30 16 N 10.1062 -6.40053 0.0 0
+M  V30 16 C 6.45907 -7.70882 0.0 0
-M  V30 17 C 10.9722 -4.90053 0.0 0
+M  V30 17 C 7.875 -8.49102 0.0 0
-M  V30 18 N 7.375 -7.625 0.0 0
+M  V30 18 C 8.775 -8.46603 0.0 0
-M  V30 19 N 9.275 -7.6 0.0 0
+M  V30 19 C 10.2409 -7.70882 0.0 0
-M  V30 20 C 6.1028 -7.18002 0.0 0
+M  V30 20 C 10.5312 -7.21656 0.0 0
-M  V30 21 C 6.45907 -7.70882 0.0 0
+M  V30 21 Fe 8.35 -6.5 0.0 0 CHG=3
-M  V30 22 C 7.875 -8.49102 0.0 0
+M  V30 22 Cl 7.64289 -5.79289 0.0 0 CHG=-1
-M  V30 23 C 8.775 -8.46603 0.0 0
+M  V30 23 Cl 9.05711 -5.79289 0.0 0 CHG=-1
-M  V30 24 C 10.2409 -7.70882 0.0 0
+M  V30 24 Cl 12.6 -2.85 0.0 0
-M  V30 25 C 10.5312 -7.21656 0.0 0
+M  V30 25 O 12.6 -3.85 0.0 0
-M  V30 26 Fe 8.35 -6.5 0.0 0 CHG=3
+M  V30 26 O 13.6 -2.85 0.0 0
-M  V30 27 Cl 12.175 -6.425 0.0 0 CHG=-1
+M  V30 27 O 11.6 -2.85 0.0 0
-M  V30 28 Cl 12.2 -7.85 0.0 0 CHG=-1
+M  V30 28 O 12.6 -1.85 0.0 0 CHG=-1
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 2 1 2
+M  V30 1 2 3 1
-M  V30 2 2 1 3
+M  V30 2 2 4 2
-M  V30 3 2 1 4
+M  V30 3 1 1 5
-M  V30 4 1 1 5
+M  V30 4 1 2 3
-M  V30 5 2 8 6
+M  V30 5 2 5 6
-M  V30 6 2 9 7
+M  V30 6 1 6 4
-M  V30 7 1 6 10
+M  V30 7 1 5 7
-M  V30 8 1 7 8
+M  V30 8 2 7 8
-M  V30 9 2 10 11
+M  V30 9 1 7 9
-M  V30 10 1 11 9
+M  V30 10 1 4 10
-M  V30 11 1 10 12
+M  V30 11 2 10 11
-M  V30 12 2 12 13
+M  V30 12 1 10 12
-M  V30 13 1 12 14
+M  V30 13 1 8 15
-M  V30 14 1 9 15
+M  V30 14 1 13 16
-M  V30 15 2 15 16
+M  V30 15 1 16 15
-M  V30 16 1 15 17
+M  V30 16 1 13 17
-M  V30 17 1 13 20
+M  V30 17 1 14 18
-M  V30 18 1 18 21
+M  V30 18 1 17 18
-M  V30 19 1 21 20
+M  V30 19 1 14 19
-M  V30 20 1 18 22
+M  V30 20 1 11 20
-M  V30 21 1 19 23
+M  V30 21 1 20 19
-M  V30 22 1 22 23
+M  V30 22 10 6 21
-M  V30 23 1 19 24
+M  V30 23 10 13 21
-M  V30 24 1 16 25
+M  V30 24 10 14 21
-M  V30 25 1 25 24
+M  V30 25 10 11 21
-M  V30 26 10 11 26
+M  V30 26 10 8 21
-M  V30 27 10 18 26
+M  V30 27 10 21 22
-M  V30 28 10 19 26
+M  V30 28 10 21 23
-M  V30 29 10 16 26
+M  V30 29 2 24 25
-M  V30 30 10 13 26
+M  V30 30 2 24 26
+M  V30 31 2 24 27
+M  V30 32 1 24 28
 M  V30 END BOND
 M  V30 END CTAB
 M  END
+|smiles=C1C2C(C)=N3[Fe+3]([Cl-])([Cl-])456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1.Cl([O-])(=O)(=O)=O
-|smiles=Cl([O-])(=O)(=O)=O.C1C2C(C)=N3[Fe+3]456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1.[Cl-].[Cl-]
 |inchi=1S/C15H23N5.ClHO4.2ClH.Fe/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;2-1(3,4)5;;;/h3-5,16-17H,6-11H2,1-2H3;(H,2,3,4,5);2*1H;/q;;;;+3/p-3/b18-12+,19-13+;;;;
 |inchikey=XTLBRFNUSVMBAM-DQIPMIPLSA-K

Molecule:100755: Difference between revisions

Latest revision as of 09:58, 22 May 2024

Molecule is used on following pages

Current site

Topics