Information card for entry 1519493

Structure parameters

• Formula: C29 H27 Fe N
• Calculated formula: C29 H27 Fe N
• SMILES: [Fe]12345678([cH]9[cH]6[cH]1[cH]8[cH]79)[c]1(CN(C)C)[cH]3[cH]4[cH]2[c]51/C=C/c1c2c(cc3ccccc13)cccc2
• Title of publication: C29H27FeN
• 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: 911
• a: 18.1092 ± 0.0014 Å
• b: 9.6385 ± 0.0006 Å
• c: 12.7261 ± 0.0007 Å
• α: 90°
• β: 102.1 ± 0.002°
• γ: 90°
• Cell volume: 2171.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.2344
• Residual factor for significantly intense reflections: 0.1849
• Weighted residual factors for significantly intense reflections: 0.4408
• Weighted residual factors for all reflections included in the refinement: 0.4644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No