Information card for entry 8103211

Structure parameters

• Formula: C36 H41 N3 Ni O8
• Calculated formula: C36 H41 N3 Ni O8
• SMILES: [Ni]12(OC(=O)c3ccc(cc3)/C=C/c3ccc(C(=O)[O-])cc3)([NH]3CC[NH]1CC[NH]2Cc1c(cccc1)OCCOc1c(cccc1)C3)([OH2])[OH2]
• Title of publication: Crystal structure of diaqua(biphenylethene-4,4'-dicarboxylato-?O)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-?3N,N',N'')nickel(II), Ni(H2O)2(C16H10O4)(C20H27N3O2)
• Authors of publication: Hong-Ye Bai; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 563
• a: 15.193 ± 0.003 Å
• b: 19.503 ± 0.004 Å
• c: 11.983 ± 0.003 Å
• α: 90°
• β: 111.088 ± 0.009°
• γ: 90°
• Cell volume: 3312.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0903
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No