Information card for entry 8105943

Structure parameters

• Formula: C42 H65 Br2 N4 Ni O8.5
• Calculated formula: C42 H64 Br2 N4 Ni O8
• Title of publication: Crystal structure of bis[(2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylato-κ O)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4 N,N′,N′′,N′′′)]nickel(II) hemihydrate C42H65Br2N4NiO8.5
• Authors of publication: Qiong, Wang; Jia, Guo-Kai; Liu, Xiao-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1081 - 1082
• a: 14.852 ± 0.002 Å
• b: 12.1965 ± 0.0018 Å
• c: 14.166 ± 0.002 Å
• α: 90°
• β: 117.755 ± 0.001°
• γ: 90°
• Cell volume: 2270.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No