Information card for entry 7052870

Structure parameters

• Common name: cobaltocenium triiodide
• Formula: C10 H10 Co I
• Calculated formula: C10 H10 Co I
• SMILES: [cH]12[cH]3[cH]4[cH]5[Co]6789134([cH]1[cH]6[cH]7[cH]9[cH]81)[cH]25.[I-]
• Title of publication: Blue and red shift hydrogen bonds in crystalline cobaltocinium complexes
• Authors of publication: Diana, Eliano; Chierotti, Michele R.; Marchese, Edoardo M. C.; Croce, Gianluca; Milanesio, Marco; Stanghellini, Pier Luigi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 1099
• a: 11.524 ± 0.005 Å
• b: 9.41 ± 0.005 Å
• c: 9.133 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 990.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No