Information card for entry 1519573

Structure parameters

• Formula: C22 H23 Fe N O2
• Calculated formula: C22 H23 Fe N O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[C@H]1C=C(c2ccccn2)O[C@H](C1)OCC.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[C@@H]1C=C(c2ccccn2)O[C@@H](C1)OCC
• Title of publication: C22H23FeNO2
• Authors of publication: Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 913
• a: 8.6203 ± 0.0011 Å
• b: 10.5084 ± 0.0013 Å
• c: 11.3286 ± 0.0015 Å
• α: 80.528 ± 0.005°
• β: 73.494 ± 0.005°
• γ: 71.177 ± 0.005°
• Cell volume: 928.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1878
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No