Information card for entry 2242809

Structure parameters

• Chemical name: 1'-Aminocobaltocenium-1-carboxylic acid chloride monohydrate
• Formula: C11 H13 Cl Co N O3
• Calculated formula: C11 H13 Cl Co N O3
• SMILES: [Co]12345678([c]9([cH]4[cH]3[cH]2[cH]19)N)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)O.[Cl-].O
• Title of publication: Crystal structures of 1'-aminocobaltocenium-1-carboxylic acid chloride monohydrate and of its azo dye 1'-[2-(1-amino-2,6-dimethylphenyl)diazen-1-yl]cobaltocenium-1-carboxylic acid hexafluoridophosphate monohydrate
• Authors of publication: Jochriem, Markus; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 208 - 213
• a: 14.7269 ± 0.0005 Å
• b: 6.7024 ± 0.0003 Å
• c: 11.7607 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1160.85 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes