Information card for entry 2207345

Structure parameters

• Chemical name: (1,8-Dinitro-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane)cobalt(III) tribromide
• Formula: C14 H30 Br3 Co N8 O4
• Calculated formula: C14 H30 Br3 Co N8 O4
• SMILES: C12(C[NH]3CC[NH]4[Co]5673[NH](C1)CC[NH]7CC(C[NH]6CC[NH]5C2)(C4)N(=O)=O)N(=O)=O.[Br-].[Br-].[Br-]
• Title of publication: (1,8-Dinitro-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane)cobalt(III) tribromide
• Authors of publication: Mortensen, Louise K.; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2402 - m2404
• a: 15.9928 ± 0.0007 Å
• b: 13.4357 ± 0.0006 Å
• c: 10.7799 ± 0.0004 Å
• α: 90°
• β: 92.111 ± 0.002°
• γ: 90°
• Cell volume: 2314.75 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes