Information card for entry 2016447

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(1,10-phenanthroline-κ^2^N,N')(benzene-1,3,5-tricarboxylic acid-O)cadmium(II)]-μ-oxalato] 1<i>H</i>-benzotriazole solvate monohydrate]
• Formula: C29 H21 Cd N5 O11
• Calculated formula: C29 H21 Cd N5 O11
• SMILES: [Cd]12([O]=C(O)c3cc(cc(c3)C(=O)O)C(=O)O)([n]3cccc4ccc5ccc[n]1c5c34)[O]=C1C(O2)=[O][Cd]23(O1)([O]=C(O)c1cc(cc(c1)C(=O)O)C(=O)O)([n]1cccc4ccc5ccc[n]2c5c14)OC(=O)C(=O)O3.c12ccccc1[nH]nn2.O.c12ccccc1[nH]nn2.O
• Title of publication: <i>catena</i>-Poly[[[(benzene-1,3,5-tricarboxylic acid)(1,10-phenanthroline)cadmium(II)]-μ-oxalato] 1<i>H</i>-benzotriazole solvate monohydrate]
• Authors of publication: Chao Qin; Xin-Long Wang; En-Bo Wang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m73 - m75
• a: 9.4531 ± 0.0019 Å
• b: 10.869 ± 0.002 Å
• c: 14.1 ± 0.003 Å
• α: 87.86 ± 0.03°
• β: 73.28 ± 0.03°
• γ: 84.63 ± 0.03°
• Cell volume: 1381.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes