Information card for entry 2240571

Structure parameters

• Chemical name: Poly[di-μ-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,\ 3,4-tetrazol-1-ido-κ<i>N</i>^1^}sodium]
• Formula: C10 H9 Cl N5 Na O2
• Calculated formula: C10 H9 Cl N5 Na O2
• SMILES: Clc1ccc(/C=C(/c2[n-]nnn2)C#N)cc1.[Na+].O.O
• Title of publication: Crystal structure of poly[di-μ-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,3,4-tetrazol-1-ido-κ<i>N</i>^1^}sodium]
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Saghier, Ahmed M. M.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: m102 - m103
• a: 22.0438 ± 0.0004 Å
• b: 3.8343 ± 0.0001 Å
• c: 15.0141 ± 0.0003 Å
• α: 90°
• β: 92.427 ± 0.001°
• γ: 90°
• Cell volume: 1267.89 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes