Information card for entry 4341455

Structure parameters

• Formula: C92 H112 Fe2 N8 S2
• Calculated formula: C92 H112 Fe2 N8 S2
• SMILES: c12=C(c3n4c(C=c5[n]6c(C=c7c(c(c8=Cc(c(c1CC)CC)[n]2[Fe]46(n78)Sc1c(cc(cc1C)C)C)CC)CC)c(c5CC)CC)c(c3CC)CC)CCC1=c2c(c(c3=Cc4c(c(c5=Cc6n7c(c(c6CC)CC)C=c6[n](c1c(c6CC)CC)[Fe]7(n23)([n]45)Sc1c(cc(cc1C)C)C)CC)CC)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: 14.85 ± 0.005 Å
• b: 17.254 ± 0.005 Å
• c: 15.114 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.611 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3865 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No