Information card for entry 1519754

Structure parameters

• Formula: C19 H15 Fe N O
• Calculated formula: C19 H15 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1nc2c(cc1)cccc2O
• Title of publication: C19H15FeNO
• Authors of publication: Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2005
• Pages of publication: 1202
• a: 12.608 ± 0.005 Å
• b: 12.1123 ± 0.0012 Å
• c: 19.7719 ± 0.0018 Å
• α: 90°
• β: 95.771 ± 0.012°
• γ: 90°
• Cell volume: 3004.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.694
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No