Information card for entry 8102764

Structure parameters

• Chemical name: [(benzene-1,2-dicarboxylato-bisaqua-(1,12,15-triaza- 3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-<i>κ</i>^3^N,N',N'') nickel (II)] tetrahydrate
• Formula: C28 H43 N3 Ni O12
• Calculated formula: C28 H43 N3 Ni O12
• SMILES: [Ni]12(OC(=O)c3ccccc3C(=O)[O-])([OH2])([OH2])[NH]3Cc4c(cccc4)OCCOc4c(cccc4)C[NH]2CC[NH]1CC3.O.O.O.O
• Title of publication: Crystal structure of diaqua(benzene-1,2-dicarboxylato)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo- heptadecane-k3N,N',N'')nickel(II) tetrahydrate, Ni(H2O)2(C8H4O4)(C20H27N3O2) · 4H2O
• Authors of publication: Hong-Ye Bai; Ying-Ying Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 507
• a: 10.861 ± 0.004 Å
• b: 11.319 ± 0.005 Å
• c: 13.471 ± 0.004 Å
• α: 94.692 ± 0.015°
• β: 99.805 ± 0.013°
• γ: 102.393 ± 0.016°
• Cell volume: 1581.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0598
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No