Information card for entry 1519139

Structure parameters

• Formula: C22 H16 Fe N2 O4
• Calculated formula: C22 H16 Fe N2 O4
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[c]7([c]81c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: C22H16FeN2O4
• 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: 1034
• a: 7.526 ± 0.002 Å
• b: 14.221 ± 0.001 Å
• c: 17.276 ± 0.003 Å
• α: 90°
• β: 92.34 ± 0.02°
• γ: 90°
• Cell volume: 1847.5 ± 0.6 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: 0.0991
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.342
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No