Information card for entry 2227291

Structure parameters

• Chemical name: (<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11- diene)nickel(II) dibromide dihydrate
• Formula: C16 H36 Br2 N4 Ni O2
• Calculated formula: C16 H36 Br2 N4 Ni O2
• SMILES: C1C(C)(C)[NH]2CC[N]3=C(C)CC(C)(C)[NH]4[Ni]23[N](CC4)=C1C.O.[Br-].O.[Br-]
• Title of publication: (<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) dibromide dihydrate
• Authors of publication: He, XiuLi; Shi, Feifei; Lu, Yonghong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1339
• a: 8.0349 ± 0.0016 Å
• b: 15.619 ± 0.003 Å
• c: 8.9355 ± 0.0018 Å
• α: 90°
• β: 99.72 ± 0.03°
• γ: 90°
• Cell volume: 1105.3 ± 0.4 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: 0.0619
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes