Information card for entry 2205126

Structure parameters

• Chemical name: 1'-(1-Hydroxyethyl)-N,N-diphenylferrocene-1-carboxamide
• Formula: C25 H23 Fe N O2
• Calculated formula: C25 H23 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N(c1ccccc1)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)C(O)C
• Title of publication: 1'-(1-Hydroxyethyl)-<i>N,N</i>-diphenylferrocene-1-carboxamide
• Authors of publication: Cetina, Mario; Đaković, Senka; Hergold-Brundić, Antonija; Rapić, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m307 - m310
• a: 11.0428 ± 0.0012 Å
• b: 18.507 ± 0.002 Å
• c: 10.1462 ± 0.0011 Å
• α: 90°
• β: 104.547 ± 0.009°
• γ: 90°
• Cell volume: 2007.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No