Information card for entry 2234706

Structure parameters

• Chemical name: <i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{μ- 5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}]
• Formula: C20 H18 Cd N12 O2
• Calculated formula: C20 H18 Cd N12 O2
• SMILES: [Cd]1([OH2])([OH2])(n2nnnc2c2ccc(cc2)n2c[n](cc2)[Cd]([OH2])([OH2])n2nnnc2c2ccc(n3c[n]1cc3)cc2)(n1nnnc1c1ccc(cc1)n1cncc1)n1cn(cc1)c1ccc(cc1)c1nnn[n-]1
• Title of publication: <i>catena</i>-Poly[(<i>trans</i>-diaquacadmium)-bis{μ-5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazol-1-ido}]
• Authors of publication: Tong, Shao-Wei; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; An, Jing-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m585 - m586
• a: 7.607 ± 0.0006 Å
• b: 8.0621 ± 0.0008 Å
• c: 9.1509 ± 0.0009 Å
• α: 102.762 ± 0.001°
• β: 97.495 ± 0.001°
• γ: 106.073 ± 0.002°
• Cell volume: 514.84 ± 0.08 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: 0.0278
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes