Information card for entry 1519271

Structure parameters

• Formula: C23 H19 Fe N3 O2
• Calculated formula: C23 H19 Fe N3 O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]7[cH]3[c]19C(=O)Nc1nc(NC(=O)c3ccccc3)ccc1)[cH]1[cH]5[cH]6[cH]2[cH]81
• Title of publication: C23H19FeN3O2
• Authors of publication: Tucker, James H. R.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 730
• a: 11.5628 ± 0.0005 Å
• b: 12.1797 ± 0.0005 Å
• c: 14.6529 ± 0.0008 Å
• α: 80.292 ± 0.002°
• β: 72.282 ± 0.002°
• γ: 81.472 ± 0.002°
• Cell volume: 1927.19 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1844
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No