Information card for entry 2240391

Structure parameters

• Chemical name: Methyl <i>N</i>-ferrocenylcarbamate
• Formula: C12 H13 Fe N O2
• Calculated formula: C12 H13 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)OC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Crystal structure of methyl <i>N</i>-ferrocenylcarbamate
• Authors of publication: Rodríguez, Alan J.; Quirke, J. Martin. E.; Diouf, Aida O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: m30
• a: 10.1224 ± 0.0005 Å
• b: 10.7849 ± 0.0005 Å
• c: 11.0445 ± 0.0005 Å
• α: 76.156 ± 0.013°
• β: 73.96 ± 0.013°
• γ: 89.059 ± 0.014°
• Cell volume: 1123.52 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes