Information card for entry 8102632

Structure parameters

• Chemical name: (Benzene-1,3-dicarboxylato-<i>m</i>~2~O)- hydroxy-<i>m</i>~2~O-bis[monoaqua-(1,12,15-triaza-3,4:9,10- dibenzo-5,8-dioxacyclo-heptadecane-<i>κ</i>^3^N,N',N'')cadmium(II)]
• Formula: C49 H76 Cd2 N6 O20
• Calculated formula: C49 H72 Cd2 N6 O20
• Title of publication: Crystal structure of (hydroxy-m2O)-(benzene-1,3,5-tricarboxylato-m2O)-bis[monoaqua-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane- k3N,N',N'')cadmium(II)] heptahydrate, Cd2(OH)(C9H3O6)(H2O)2(C20H27N3O2)2 · 7H2O
• Authors of publication: Hong-Ye Bai; Dao-Cheng Xia; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 108
• a: 21.618 ± 0.0013 Å
• b: 21.955 ± 0.0013 Å
• c: 11.834 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5616.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No