Information card for entry 1519154

Structure parameters

• Formula: C24 H16 Fe N2 O4 W
• Calculated formula: C24 H16 Fe N2 O4 W
• SMILES: [W]1([n]2c([c]34[Fe]56789%10%11([cH]%12[cH]5[cH]6[cH]7[cH]8%12)[cH]3[cH]9[cH]%10[cH]4%11)cccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: C24H16FeN2O4W
• Authors of publication: Butler, I. R.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1995
• Pages of publication: 755
• a: 11.732 ± 0.003 Å
• b: 16.0425 ± 0.0015 Å
• c: 12.2877 ± 0.0013 Å
• α: 90°
• β: 113.566 ± 0.01°
• γ: 90°
• Cell volume: 2119.8 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No