Information card for entry 4308870

Structure parameters

• Formula: C30 H72 Fe4 N4 O3 S8
• Calculated formula: C30 H72 Fe4 N4 O3 S8
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]37)([S]9%10)([S]5%11)SC(C)(C)C)([S]48)SC(C)(C)C)SC(C)(C)C)SC(C)(C)C.[N+](CC(=O)N)(C)(C)C.[N+](CC(=O)N)(C)(C)C.O(CC)CC
• Title of publication: N-H...S Hydrogen Bonds in a Ferredoxin Model
• Authors of publication: Marc A. Walters; Cara L. Roche; Arnold L. Rheingold; Scott W. Kassel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3777 - 3779
• a: 11.869 ± 0.0008 Å
• b: 24.1803 ± 0.0016 Å
• c: 17.5712 ± 0.0011 Å
• α: 90°
• β: 93.379 ± 0.001°
• γ: 90°
• Cell volume: 5034.1 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No