Information card for entry 1519811

Structure parameters

• Formula: C17 H20 Cl Fe N O3
• Calculated formula: C17 H20 Cl Fe N O3
• SMILES: [c]12([cH]3[cH]4[cH]5[c]1(C(=O)O)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C(=O)NC(CCl)C(C)C
• Title of publication: C17H20ClFeNO3
• Authors of publication: Connell, Arthur; Holliman, Peter J.; Male, Louise; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 340
• a: 7.8204 ± 0.0002 Å
• b: 19.1689 ± 0.0006 Å
• c: 11.3839 ± 0.0003 Å
• α: 90°
• β: 100.727 ± 0.002°
• γ: 90°
• Cell volume: 1676.72 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No