Information card for entry 2240651

Structure parameters

• Chemical name: Bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl] ferrocene-1,1'-dicarboxylate
• Formula: C32 H24 Fe N2 O4
• Calculated formula: C32 H24 Fe N2 O4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)Oc1ccc(n2cccc2)cc1)C(=O)Oc1ccc(n2cccc2)cc1
• Title of publication: Crystal structure of bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl] ferrocene-1,1'-dicarboxylate: a potential chemotherapeutic drug
• Authors of publication: Pérez, Wanda I.; Rheingold, Arnold L.; Meléndez, Enrique
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 536 - 539
• a: 10.6386 ± 0.0015 Å
• b: 7.3948 ± 0.001 Å
• c: 30.554 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2403.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes