Information card for entry 1519483

Structure parameters

• Formula: C17 H27 Fe I N2
• Calculated formula: C17 H27 Fe I N2
• SMILES: [I-].[Fe]12345678([cH]9[cH]6[cH]5[c]3(CN(C)C)[c]49C[N+](C)(C)C)[cH]3[cH]8[cH]1[cH]2[cH]73
• Title of publication: C17H27FeIN2
• 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: 909
• a: 12.1886 ± 0.0002 Å
• b: 9.5923 ± 0.0001 Å
• c: 31.3227 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3662.15 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No