Information card for entry 4341454

Structure parameters

• Formula: C86 H100 Fe2 N8 S2
• Calculated formula: C86 H100 Fe2 N8 S2
• SMILES: c12=C(c3[n]4c(=Cc5n6c(C=c7c(c(c8C=c(c(c1CC)CC)n2[Fe]46([n]78)Sc1ccccc1)CC)CC)c(c5CC)CC)c(c3CC)CC)CCC1=c2c(c(c3C=c4c(c(c5=Cc6[n]7c(=Cc8n(c1c(c8CC)CC)[Fe]7([n]23)(n45)Sc1ccccc1)c(c6CC)CC)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: 14.517 ± 0.005 Å
• b: 17.068 ± 0.005 Å
• c: 14.872 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.352 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3685 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No