Information card for entry 2213627

Structure parameters

• Chemical name: catena-Poly[[aqua(1-methyl-1H-1,2,3,4-tetrazole-5-thiolato-κS)sodium]di- μ-aqua-κ^4^O:O]
• Formula: C2 H9 N4 Na O3 S
• Calculated formula: C2 H9 N4 Na O3 S
• SMILES: [Na+].[S-]c1nnnn1C.O.O.O
• Title of publication: <i>catena</i>-Poly[[aqua(1-methyl-1<i>H</i>-1,2,3,4-tetrazole-5-thiolato-κ<i>S</i>)sodium]-di-μ-aqua-κ^4^<i>O</i>:<i>O</i>]
• Authors of publication: Xiu-Hang Wang; Man-Cheng Hu; Zhang-Qin Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1527 - m1529
• a: 6.442 ± 0.0007 Å
• b: 7.0072 ± 0.0008 Å
• c: 9.7713 ± 0.0011 Å
• α: 105.519 ± 0.001°
• β: 97.098 ± 0.001°
• γ: 96.589 ± 0.001°
• Cell volume: 416.67 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes