Information card for entry 1519197

Structure parameters

• Formula: C25 H36 Br Fe Mn O3 P2
• Calculated formula: C25 H36 Br Fe Mn O3 P2
• SMILES: [cH]12[c]34[Fe]56789%102([cH]1[cH]5[cH]38)[cH]1[c]9([P](C(C)C)(C(C)C)[Mn]([P]4(C(C)C)C(C)C)(Br)(C#[O])(C#[O])C#[O])[cH]%10[cH]7[cH]61
• Title of publication: C50H72Br2Fe2Mn2O6P4
• Authors of publication: Butler, Ian R.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1998
• Pages of publication: 748
• a: 19.22 ± 0.007 Å
• b: 9.315 ± 0.003 Å
• c: 29.605 ± 0.01 Å
• α: 90°
• β: 99.71 ± 0.009°
• γ: 90°
• Cell volume: 5224 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2713
• Weighted residual factors for all reflections included in the refinement: 0.2982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No