Information card for entry 1519466

Structure parameters

• Formula: C30 H27 Cl3 Fe N2 O5
• Calculated formula: C30 H27 Cl3 Fe N2 O5
• SMILES: O.OC.c1(c(c(c(C(=O)N[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)[nH]1)c1ccccc1)c1ccccc1)C(=O)O.C(Cl)(Cl)Cl
• Title of publication: 2-(N-Ferrocenylcarbamoyl)-3,4-diphenylpyrrole-5-carboxylic acid
• 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: 26
• a: 11.0968 ± 0.0004 Å
• b: 11.1517 ± 0.0004 Å
• c: 11.9917 ± 0.0005 Å
• α: 102.233 ± 0.002°
• β: 95.688 ± 0.002°
• γ: 92.374 ± 0.003°
• Cell volume: 1440.14 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No