Information card for entry 8107698

Structure parameters

• Formula: C52 H66 N4 Ni O28
• Calculated formula: C52 H66 N4 Ni O28
• Title of publication: Crystal structure of bis(benzene-1 carboxylato-O 3,5-carboxyl-κ 1O)-[(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4 N,N′,N′′,N′′′)nickel(II) ─ benzene-1,3,5-tricarboxylic acid ─ water (1/2/4), C52H66N4NiO28
• Authors of publication: Chen, Xiao-Ming; Ou, Guang-Chuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 6
• Pages of publication: 1189 - 1191
• a: 11.292 ± 0.006 Å
• b: 11.67 ± 0.006 Å
• c: 12.165 ± 0.006 Å
• α: 81.872 ± 0.006°
• β: 67.036 ± 0.005°
• γ: 75.624 ± 0.006°
• Cell volume: 1428 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No