Information card for entry 4341456

Structure parameters

• Formula: C86 H96 Cl4 Fe2 N8 S2
• Calculated formula: C86 H96 Cl4 Fe2 N8 S2
• SMILES: c12=Cc3c(c(c4n3[Fe]35([n]1c(C=c1n3c(=Cc3[n]5c(=C4CCC4=c5c(c(c6=Cc7c(c(c8=Cc9n%10c(c(c9CC)CC)C=c9[n](c4c(c9CC)CC)[Fe]%10(n56)([n]78)Sc4c(cccc4Cl)Cl)CC)CC)CC)CC)c(c3CC)CC)c(c1CC)CC)c(c2CC)CC)Sc1c(cccc1Cl)Cl)CC)CC
• Title of publication: Axial Thiophenolate Coordination on Diiron(III)bisporphyrin: Influence of Heme‒Heme Interactions on Structure, Function and Electrochemical Properties of the Individual Heme Center
• Authors of publication: Sil, Debangsu; Tuglak Khan, Firoz Shah; Rath, Sankar Prasad
• Journal of publication: Inorganic Chemistry
• Year of publication: 2014
• Pages of publication: 141106083232007
• a: 11.627 ± 0.005 Å
• b: 12.813 ± 0.005 Å
• c: 14.097 ± 0.005 Å
• α: 67.275 ± 0.005°
• β: 73.455 ± 0.005°
• γ: 84.451 ± 0.005°
• Cell volume: 1856.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No