Information card for entry 7109889

Structure parameters

• Common name: Morada
• Formula: C12 H9 Fe N O
• Calculated formula: C12 H9 Fe N O
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)C#N
• Title of publication: Mechanochemical and silica gel-mediated formation of highly electron-poor 1-cyanocarbonylferrocene
• Authors of publication: Daniel Nieto; Sonia Bruna; M. Merced Montero-Campillo; Josefina Perles; Ana Ma Gonzalez-Vadillo; Julia Mendez; Otilia Mo; Isabel Cuadrado
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9785
• a: 7.612 ± 0.006 Å
• b: 10.349 ± 0.009 Å
• c: 13.003 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1024.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No