Information card for entry 2232523

Structure parameters

• Chemical name: 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]naphtho[2,3-<i>e</i>][1,4]dithiine- 5,10-dione
• Formula: C13 H4 O2 S5
• Calculated formula: C13 H4 O2 S5
• SMILES: S1C(=S)SC2SC3=C(C(=O)c4c(C3=O)cccc4)SC1=2
• Title of publication: 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]naphtho[2,3-<i>e</i>][1,4]dithiine-5,10-dione
• Authors of publication: Méndez-Rojas, Miguel Angel; Bernès, Sylvain; Pérez-Benítez, Aarón; Romero Zarazúa, María Fernanda; Castellanos-Uribe, Adrián
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2837
• a: 7.8527 ± 0.0008 Å
• b: 8.0281 ± 0.0009 Å
• c: 12.0022 ± 0.0013 Å
• α: 97.934 ± 0.009°
• β: 89.227 ± 0.009°
• γ: 117.867 ± 0.008°
• Cell volume: 661.37 ± 0.13 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes