Information card for entry 4321738

Structure parameters

• Common name: 1-methylimidazole-cyanomethylcobaloxime
• Chemical name: trans-bis(Dimethylglyoximato)-cyanomethyl-1-methylimidazole-cobalt(iii)
• Formula: C14 H22 Co N7 O4
• Calculated formula: C14 H22 Co N7 O4
• SMILES: [Co]12(N(=O)=C(C(=N1=O)C)C)([N](O)=C(C(=[N]2O)C)C)([n]1ccn(c1)C)CC#N
• Title of publication: Use of 13C-1H NMR Coupling Constants To Assess the Binding of Imidazole Ring Ligands to Metals
• Authors of publication: Scott J. Moore; Rene J. Lachicotte; Sharon T. Sullivan; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 383 - 390
• a: 9.8297 ± 0.0001 Å
• b: 11.1519 ± 0.0001 Å
• c: 16.1352 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.74 ± 0.03 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for all reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.071
• Goodness-of-fit parameter for all reflections: 0.86
• Goodness-of-fit parameter for significantly intense reflections: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No