Information card for entry 1519196

Structure parameters

• Formula: C25 H36 Br Fe O3 P2 Re
• Calculated formula: C25 H36 Br Fe O3 P2 Re
• SMILES: [Re]1([P]([c]23[cH]4[Fe]56789%102([c]2([P]1(C(C)C)C(C)C)[cH]5[cH]%10[cH]8[cH]72)[cH]4[cH]9[cH]36)(C(C)C)C(C)C)(C#[O])(Br)(C#[O])C#[O]
• Title of publication: C25H36BrFeO3P2Re
• 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: 747
• a: 19.348 ± 0.004 Å
• b: 9.607 ± 0.002 Å
• c: 30.063 ± 0.006 Å
• α: 90°
• β: 99.63 ± 0.03°
• γ: 90°
• Cell volume: 5509 ± 2 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: 0.0748
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No