Information card for entry 1519482

Structure parameters

• Formula: C19 H29 Cl6 Fe I N2
• Calculated formula: C19 H29 Cl6 Fe I N2
• SMILES: [I-].[Fe]12345678([cH]9[cH]6[cH]3[c]4([c]29CN(C)C)C[N+](C)(C)C)[cH]2[cH]1[cH]5[cH]7[cH]82.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: C19H29Cl6FeIN2
• 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: 908
• a: 13.853 ± 0.004 Å
• b: 12.661 ± 0.004 Å
• c: 16.39 ± 0.004 Å
• α: 90°
• β: 105.906 ± 0.002°
• γ: 90°
• Cell volume: 2764.6 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No