Information card for entry 1519184

Structure parameters

• Formula: C17 H11 Br Fe Mo O6
• Calculated formula: C17 H11 Br Fe Mo O6
• SMILES: [Mo](=C([c]12[Fe]3456789([c]%10(Br)[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)OC)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: C17H11BrFeMoO6
• Authors of publication: Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1997
• Pages of publication: 766
• a: 10.655 ± 0.004 Å
• b: 12.3456 ± 0.0006 Å
• c: 14.319 ± 0.002 Å
• α: 90°
• β: 103.142 ± 0.011°
• γ: 90°
• Cell volume: 1834.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1471
• Weighted residual factors for significantly intense reflections: 0.123
• Goodness-of-fit parameter for all reflections: 0.912
• Goodness-of-fit parameter for significantly intense reflections: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No