Information card for entry 1519462

Structure parameters

• Formula: C18 H15 Fe N O
• Calculated formula: C18 H15 Fe N O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C/C(=O)c1ncccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: C18H15FeNO
• Authors of publication: Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 912
• a: 5.9237 ± 0.0001 Å
• b: 10.5721 ± 0.0002 Å
• c: 22.1342 ± 0.0004 Å
• α: 90°
• β: 95.063 ± 0.001°
• γ: 90°
• Cell volume: 1380.77 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No