Information card for entry 1519177

Structure parameters

• Formula: C24 H15 Cl Fe O2
• Calculated formula: C24 H1.61 Cl Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]6(c2ccc3c(c2)C(=O)c2c(C3=O)cc(Cl)cc2)[cH]8[cH]7[cH]51
• Title of publication: C25H15ClFeO2
• 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: 1039
• a: 7.594 ± 0.003 Å
• b: 15.177 ± 0.0012 Å
• c: 31.13 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3588 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.3225
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.465
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No