Information card for entry 2226314

Structure parameters

• Chemical name: <i>meso</i>-[5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca- 1(14),7-diene]nickel(II) dibromide dihydrate
• Formula: C16 H36 Br2 N4 Ni O2
• Calculated formula: C16 H36 Br2 N4 Ni O2
• SMILES: [Ni]123[NH]4C(CC(=[N]1CC[NH]2C(CC(=[N]3CC4)C)(C)C)C)(C)C.O.O.[Br-].[Br-]
• Title of publication: <i>meso</i>-[5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1(14),7-diene]nickel(II) dibromide dihydrate
• Authors of publication: Shi, Feifei; Chen, Xiaodan; Rong, Rong; Bao, Qianqian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m665 - m666
• a: 17.8712 ± 0.0015 Å
• b: 15.5028 ± 0.0012 Å
• c: 17.2324 ± 0.0017 Å
• α: 90°
• β: 112.077 ± 0.001°
• γ: 90°
• Cell volume: 4424.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes