Information card for entry 1519137

Structure parameters

• Formula: C38 H26 Fe
• Calculated formula: C38 H26 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49c1c2ccccc2cc2ccccc12)[cH]1[cH]5[cH]6[cH]7[c]81c1c2ccccc2cc2ccccc12
• Title of publication: C38H26Fe
• Authors of publication: Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1994
• Pages of publication: 1201
• a: 27.788 ± 0.004 Å
• b: 10.768 ± 0.007 Å
• c: 17.471 ± 0.006 Å
• α: 90°
• β: 95.14 ± 0.03°
• γ: 90°
• Cell volume: 5207 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No