Information card for entry 1519250

Structure parameters

• Formula: C26 H17 Br Fe
• Calculated formula: C26 H17 Br Fe
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C#Cc1c2ccccc2c(c2ccccc12)Br
• Title of publication: C26H17BrFe
• Authors of publication: Butler, Ian. R.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 720
• a: 10.273 ± 0.0003 Å
• b: 16.4508 ± 0.0005 Å
• c: 11.1879 ± 0.0004 Å
• α: 90°
• β: 96.538 ± 0.002°
• γ: 90°
• Cell volume: 1878.45 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No