Information card for entry 1519183

Structure parameters

• Formula: C24 H18 Fe
• Calculated formula: C24 H18 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1c2ccccc2cc2ccccc12
• Title of publication: C24H18Fe
• 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: 765
• a: 10.7966 ± 0.0008 Å
• b: 17.6155 ± 0.0006 Å
• c: 17.888 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.0501
• Goodness-of-fit parameter for all reflections: 0.562
• Goodness-of-fit parameter for significantly intense reflections: 0.781
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No