Information card for entry 2018628

Structure parameters

• Chemical name: <i>catena</i>-poly[[diaquacadmium(II)]bis{μ~2~-5-[4-(1,2,4-triazol-4- yl)phenyl]tetrazol-1-ato-κ^2^<i>N</i>^1^:<i>N</i>^1'^}]
• Formula: C18 H16 Cd N14 O2
• Calculated formula: C18 H16 Cd N14 O2
• SMILES: [Cd]1([OH2])([OH2])n2nnnc2c2ccc(cc2)n2c[n](nc2)[Cd]([OH2])([OH2])(n2nnnc2c2ccc(n3cnnc3)cc2)(n2nnnc2c2ccc(n3c[n]1nc3)cc2)[n]1ncn(c1)c1ccc(c2nnn[n-]2)cc1
• Title of publication: The heterobifunctional ligand 5-[4-(1,2,4-triazol-4-yl)phenyl]-1<i>H</i>-tetrazole and its role in the construction of a Cd^II^ metal‒organic chain structure
• Authors of publication: Lysenko, Andrey B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m291 - m294
• a: 7.6554 ± 0.0005 Å
• b: 7.8589 ± 0.0007 Å
• c: 9.0762 ± 0.0008 Å
• α: 98.926 ± 0.002°
• β: 98.066 ± 0.003°
• γ: 108.354 ± 0.002°
• Cell volume: 501.47 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0252
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes