Information card for entry 2244218

Structure parameters

• Chemical name: Dibenzo[<i>c</i>,<i>e</i>]thiepine-5(7<i>H</i>)-thione
• Formula: C14 H10 S2
• Calculated formula: C14 H10 S2
• SMILES: S=C1SCc2c(c3c1cccc3)cccc2
• Title of publication: Crystal structure of dibenzo[<i>c</i>,<i>e</i>]thiepine-5(7<i>H</i>)-thione
• Authors of publication: Brown, Loren C.; Ghiassi, Kamran B.; Fulton, Ashley C.; Thum, Matthew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 7.84 ± 0.07 Å
• b: 16 ± 0.2 Å
• c: 18.51 ± 0.12 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes