Information card for entry 2201415

Structure parameters

• Chemical name: 2-thioxo-1,3-dihydro-1H-2λ^5^-naphtho[2,3-d][1,3,2] diaza-phosphole-2-thiolate
• Formula: C15 H14 N3 P S2
• Calculated formula: C15 H14 N3 P S2
• SMILES: P1(=S)([S-])Nc2cc3ccccc3cc2N1.[nH+]1ccccc1
• Title of publication: Pyridinium 2-thioxo-2,3-dihydro-1<i>H</i>-naphtho[2,3-<i>d</i>]-1,3,2λ^5^-diazaphosphole-2-thiolate
• Authors of publication: Janča, Michal; Nečas, Marek; Příhoda, Jiří
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o772 - o773
• a: 11.67 ± 0.0018 Å
• b: 11.93 ± 0.003 Å
• c: 11.108 ± 0.003 Å
• α: 90°
• β: 98.005 ± 0.018°
• γ: 90°
• Cell volume: 1531.4 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes