Information card for entry 2102510

Structure parameters

• Chemical name: Dinitro-(1,4,7,10-tetra-azacyclododecane) cobalt(iii) chloride monhydrate
• Formula: C8 H22 Cl Co N6 O5
• Calculated formula: C8 H22 Cl Co N6 O5
• SMILES: C1C[NH]2[Co]34([NH]1CC[NH]3CC[NH]4CC2)(N(=O)=O)N(=O)=O.[Cl-].O
• Title of publication: 30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
• Authors of publication: Prof. Clemente Dore Augusto; Prof. Marzotto Armando
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 287 - 292
• a: 9.515 ± 0.007 Å
• b: 11.909 ± 0.009 Å
• c: 13.003 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.455
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No