Information card for entry 2230036

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dibenzoylferrocenecarboxamide
• Formula: C25 H19 Fe N O3
• Calculated formula: C25 H19 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N(C(=O)c1ccccc1)C(=O)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: <i>N</i>,<i>N</i>-Dibenzoylferrocenecarboxamide
• Authors of publication: Cetina, Mario; Kovač, Veronika; Rapić, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m610
• a: 10.8699 ± 0.0004 Å
• b: 11.3387 ± 0.0004 Å
• c: 19.6264 ± 0.0007 Å
• α: 90°
• β: 122.133 ± 0.002°
• γ: 90°
• Cell volume: 2048.42 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes