Information card for entry 2014869

Structure parameters

• Chemical name: Sodium trans-cyano(trans-6,13-dimethyl-,1,4,8,11-tetraazacyclotetradecane- 6,13-diamine)cobalt triperchlorate
• Formula: C13 H30 Cl3 Co N7 Na O12
• Calculated formula: C13 H30 Cl3 Co N7 Na O12
• SMILES: C1C[NH]2CC3(C[NH]4CC[NH]5CC(C)(N)C[NH]1[Co]245([NH2]3)C#N)C.[Na+].O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Cyanocobalt(III) complexes of penta- and tetradentate-coordinated macrocyclic hexaamines
• Authors of publication: Paul V. Bernhardt; Nathan L. Kilah
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m245 - m249
• a: 9.405 ± 0.002 Å
• b: 10.683 ± 0.002 Å
• c: 14.211 ± 0.002 Å
• α: 94.02 ± 0.01°
• β: 100.62 ± 0.02°
• γ: 111.21 ± 0.01°
• Cell volume: 1293.7 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes