Information card for entry 1519521

Structure parameters

• Formula: C40 H35 Fe2 N3 O2
• Calculated formula: C40 H35 Fe2 N3 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[c]7([cH]82)CNC(=O)c1c(c(c(C(=O)NC[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)[nH]1)c1ccccc1)c1ccccc1
• Title of publication: 2,5-bis(N-Ferrocenylmethylcarbamoyl)-3,4-diphenylpyrrole
• Authors of publication: Hursthouse, Michael B.; Warriner, C. N.; Horton, Peter N.; Light, Mark E.; Gale, Phil A.; Denuault, G.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 52
• a: 16.1333 ± 0.0005 Å
• b: 10.3709 ± 0.0003 Å
• c: 37.6445 ± 0.0012 Å
• α: 90°
• β: 97.982 ± 0.001°
• γ: 90°
• Cell volume: 6237.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No