Information card for entry 7211039

Structure parameters

• Formula: C3 H8 N3 Na O3 S3
• Calculated formula: C3 H8 N3 Na O3 S3
• SMILES: C1(=S)N=C([S-])NC(=S)N1.[Na+].O.O.O
• Title of publication: Coordination polymers of alkali metal trithiocyanurates: structure determinations and ionic conductivity measurements using single crystals
• Authors of publication: Tominaka, Satoshi; Henke, Sebastian; Cheetham, Anthony K.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9400
• a: 10.453 ± 0.0002 Å
• b: 12.7369 ± 0.0002 Å
• c: 7.86207 ± 0.00017 Å
• α: 90°
• β: 109.644 ± 0.002°
• γ: 90°
• Cell volume: 985.83 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0263
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No