Information card for entry 1519486

Structure parameters

• Formula: C35 H29 Fe N3 O2
• Calculated formula: C35 H29 Fe N3 O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81CNC(=O)c1[nH]c(c(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
• Title of publication: 2-(N-Ferrocenylmethylcarbamoyl)-5-(N-phenylcarbamoyl)-3,4-diphenyl pyrrole
• Authors of publication: Warriner, C. N.; Denuault, G.; Gale, Phil A.; Horton, Peter N.; Coles, Simon J.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 23
• a: 9.3589 ± 0.0007 Å
• b: 16.076 ± 0.002 Å
• c: 17.627 ± 0.003 Å
• α: 86.856 ± 0.012°
• β: 89.616 ± 0.012°
• γ: 84.448 ± 0.009°
• Cell volume: 2635.6 ± 0.6 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: 0.0833
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No