Information card for entry 1519589

Structure parameters

• Formula: C57 H93 Fe O9.5 P2 S2
• Calculated formula: C57 H93 Fe O9.5 P2 S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]5[cH]4[c]39C[PH+](C13CC4CC(C1)CC(C3)C4)C13CC4CC(C1)CC(C3)C4)C[PH+](C13CC4CC(C1)CC(C3)C4)C13CC4CC(C1)CC(C3)C4)[cH]1[cH]2[cH]8[cH]7[cH]61.S(=O)(=O)([O-])C.S(=O)(=O)([O-])C.OC.OC.O.OC
• Title of publication: C57H93FeO9.50P2S2
• Authors of publication: Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 921
• a: 16.883 ± 0.002 Å
• b: 20.316 ± 0.003 Å
• c: 17.594 ± 0.003 Å
• α: 90°
• β: 113.302 ± 0.01°
• γ: 90°
• Cell volume: 5542.4 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No