Information card for entry 8105924

Structure parameters

• Formula: C29 H50 Cl2 N4 Ni O8
• Calculated formula: C29 H50 Cl2 N4 Ni O8
• SMILES: [Ni]1234([O]=C(O1)[C@]1(CC)CO[C@H](OC1)c1c(Cl)cccc1)[NH]1CC[NH]2[C@@H](C)CC([NH]3CC[NH]4[C@@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-].[Ni]1234([O]=C(O1)[C@@]1(CC)CO[C@@H](OC1)c1c(Cl)cccc1)[NH]1CC[NH]2[C@H](C)CC([NH]3CC[NH]4[C@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Crystal structure of [(2-(2-chlorophenyl)-5-ethyl-1,3-dioxane-5-carboxylato-κ2 O,O′) (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4 N,N′,N′′,N′′′)]nickel(II) perchlorate, C29H50Cl2N4NiO8
• Authors of publication: Guang-Chuan, Ou; Jia, Guo-Kai; Tan, Ying-Zhi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1019 - 1021
• a: 20.601 ± 0.003 Å
• b: 13.5059 ± 0.0016 Å
• c: 25.015 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6960 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No