Information card for entry 1519487

Structure parameters

• Formula: C29 H24 Fe N2 O3
• Calculated formula: C29 H24 Fe N2 O3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82NC(=O)c1c(c(c(C(=O)OC)[nH]1)c1ccccc1)c1ccccc1
• Title of publication: 2-(N-Ferrocenylcarbamoyl)-5-(methoxycarbonyl)-3,4-diphenylpyrrole
• Authors of publication: Warriner, C. N.; Denuault, G.; Gale, Phil A.; Horton, Peter N.; Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 24
• a: 10.4568 ± 0.0004 Å
• b: 11.6216 ± 0.0005 Å
• c: 11.7872 ± 0.0006 Å
• α: 61.172 ± 0.002°
• β: 70.776 ± 0.002°
• γ: 67.863 ± 0.002°
• Cell volume: 1143.03 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No