Information card for entry 2237727

Structure parameters

• Chemical name: Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide dihydrate
• Formula: C11 H31 Br3 Co N5 O2
• Calculated formula: C11 H31 Br3 Co N5 O2
• SMILES: C1C[NH]2[Co]345([NH]1CC[NH]4CC[NH]5CCC[NH]3CC2)Br.O.[Br-].[Br-].O
• Title of publication: Bromido(1,4,7,10,13-pentaazacyclohexadecane)cobalt(III) dibromide dihydrate
• Authors of publication: Kurisaki, Tsutomu; Hamano, Makoto; Wakita, Hisanobu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m179 - m180
• a: 13.139 ± 0.003 Å
• b: 9.6674 ± 0.0018 Å
• c: 15.393 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1955.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes