Information card for entry 8102710

Structure parameters

• Chemical name: bis[(benzene-1,2-dicarboxylato-<i>m</i>~2~O)- monoaqua-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane- <i>κ</i>^3^N,N',N'')cobalt(II)]
• Formula: C56 H66 Co2 N6 O14
• Calculated formula: C56 H66 Co2 N6 O14
• Title of publication: Crystal structure of aqua(m2-benzene-1,2-dicarboxylato)(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k3N,N',N'')cobalt(II), Co(H2O)(C8H4O4)(C20H27N3O2)
• Authors of publication: Hong-Ye Bai; Jin Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 401
• a: 12.456 ± 0.003 Å
• b: 11.487 ± 0.004 Å
• c: 20.368 ± 0.005 Å
• α: 90°
• β: 107.451 ± 0.01°
• γ: 90°
• Cell volume: 2780.2 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No