Information card for entry 1519310

Structure parameters

• Formula: C63 H44 Cl2 Fe
• Calculated formula: C63 H44 Cl2 Fe
• SMILES: [Fe]12345678([c]9([c]1([c]2([c]3([c]49c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C#CC12c3c(C(c4c1cccc4)c1c2cccc1)cccc3.ClCCl
• Title of publication: C62H42Fe.CH2Cl2
• Authors of publication: Richards, Chris J.; Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 836
• a: 10.0902 ± 0.0002 Å
• b: 16.9073 ± 0.0003 Å
• c: 28.4041 ± 0.0007 Å
• α: 97.307 ± 0.001°
• β: 93.506 ± 0.001°
• γ: 106.505 ± 0.001°
• Cell volume: 4584.11 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No