Information card for entry 8105940

Structure parameters

• Formula: C40 H60 Br2 N4 Ni O8
• Calculated formula: C40 H60 Br2 N4 Ni O8
• Title of publication: Crystal structure of bis[(2-(3-bromophenyl)-5-methyl-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), C40H60Br2N4NiO8
• Authors of publication: Tan, Ying-Zhi; 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: 1071 - 1072
• a: 8.546 ± 0.007 Å
• b: 10.162 ± 0.007 Å
• c: 13.831 ± 0.013 Å
• α: 92.943 ± 0.009°
• β: 101.096 ± 0.008°
• γ: 111.71 ± 0.005°
• Cell volume: 1085.1 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No