Information card for entry 2218828

Structure parameters

• Chemical name: (5-Methylpyrazine-2-carboxylato)diphenyltin(IV)
• Formula: C14 H15 N3 O5 S2
• Calculated formula: C14 H15 N3 O5 S2
• SMILES: S(=O)(=O)([O-])c1cc(N(=O)=O)ccc1.S(Cc1ccccc1)C(=[NH2+])N
• Title of publication: <i>S</i>-Benzylthiouronium 3-nitrobenzenesulfonate
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Razak, Ibrahim Abdul; Deepak D'Silva, E.; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1195 - o1196
• a: 6.0397 ± 0.0001 Å
• b: 7.7856 ± 0.0001 Å
• c: 17.468 ± 0.0002 Å
• α: 81.366 ± 0.001°
• β: 89.322 ± 0.001°
• γ: 87.057 ± 0.001°
• Cell volume: 811.006 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes