Information card for entry 2013976

Structure parameters

• Chemical name: catena-Poly[[[aquabis(1H-benzimidazole-κN^3^)cadmium(II)]-μ-phthalato- κ^3^O,O':O''] hemihydrate]
• Formula: C22 H19 Cd N4 O5.5
• Calculated formula: C22 H19 Cd N4 O5.5
• SMILES: [Cd]1([OH2])([n]2c[nH]c3ccccc23)([n]2c[nH]c3ccccc23)[O]=C(O1)c1cccc(c1)C(=O)O[Cd]1([O]=C(O1)c1cc(ccc1)C(=O)[O-])([OH2])([n]1c[nH]c2ccccc12)[n]1c[nH]c2ccccc12.O
• Title of publication: <i>catena</i>-Poly[[[aquabis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)cadmium(II)]-μ-phthalato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] hemihydrate]
• Authors of publication: Bing-Xin Liu; Jian-Rong Su; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: m183 - m185
• a: 12.2779 ± 0.0012 Å
• b: 13.9092 ± 0.0012 Å
• c: 14.2565 ± 0.0013 Å
• α: 61.14 ± 0.001°
• β: 80.629 ± 0.002°
• γ: 88.464 ± 0.001°
• Cell volume: 2100 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes