Information card for entry 1519488

Structure parameters

• Formula: C30 H26 Fe N2 O3
• Calculated formula: C30 H26 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]82CNC(=O)c1c(c(c(C(=O)OC)[nH]1)c1ccccc1)c1ccccc1
• Title of publication: 2-(N-Ferrocenylmethylcarbamoyl)-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: 25
• a: 6.0816 ± 0.0004 Å
• b: 24.8503 ± 0.0016 Å
• c: 31.12 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4703.2 ± 0.6 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: 0.1185
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No