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	Cl([O-])(=O)(=O)=O.C1C2C(C)=N3[Fe+3]456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1.[Cl-].[Cl-]

Revision as of 16:05, 26 February 2024

‎

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

topic

publication

investigation

Investigation type	Catalyst
Photocatalytic CO2 conversion experiments	Table 1
Cyclic Voltammetry experiments
Absorption Emission Spectroscopy experiments

@@ Line 5: / Line 5: @@
 |moleculeKey=XTLBRFNUSVMBAM-DQIPMIPLSA-K
 |molOrRxn=
-   -INDIGO-02262415032D
+   -INDIGO-02262415042D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 11: / Line 11: @@
 M  V30 COUNTS 28 30 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 Cl 12.6 -2.85 0.0 0
+M  V30 1 Cl 13.0 -3.925 0.0 0
-M  V30 2 O 12.6 -3.85 0.0 0
+M  V30 2 O 13.0 -4.925 0.0 0
-M  V30 3 O 13.6 -2.85 0.0 0
+M  V30 3 O 14.0 -3.925 0.0 0
-M  V30 4 O 11.6 -2.85 0.0 0
+M  V30 4 O 12.0 -3.925 0.0 0
-M  V30 5 O 12.6 -1.85 0.0 0 CHG=-1
+M  V30 5 O 13.0 -2.925 0.0 0 CHG=-1
 M  V30 6 C 7.50985 -3.90007 0.0 0
 M  V30 7 C 9.24015 -3.89959 0.0 0
@@ Line 37: / Line 37: @@
 M  V30 25 C 10.5312 -7.21656 0.0 0
 M  V30 26 Fe 8.35 -6.5 0.0 0 CHG=3
-M  V30 27 Cl 13.225 -5.55 0.0 0 CHG=-1
+M  V30 27 Cl 12.175 -6.425 0.0 0 CHG=-1
-M  V30 28 Cl 13.175 -7.0 0.0 0 CHG=-1
+M  V30 28 Cl 12.2 -7.85 0.0 0 CHG=-1
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 75: / Line 75: @@
 M  END
-|smiles=C1C2C(C)=N3[Fe+3]456N(CCN4CCN5CC3)=C(C)C(N=26)=CC=1.Cl([O-])(=O)(=O)=O.[Cl-].[Cl-]
+|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