Information card for entry 2221411

Structure parameters

• Chemical name: 5,7-Dihydrodibenzo[<i>c</i>,<i>e</i>]thiepine
• Formula: C14 H12 S
• Calculated formula: C14 H12 S
• SMILES: S1Cc2ccccc2c2ccccc2C1
• Title of publication: 5,7-Dihydrodibenzo[<i>c</i>,<i>e</i>]thiepine
• Authors of publication: Yoshinari, Nobuto; Konno, Takumi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o774
• a: 5.645 ± 0.003 Å
• b: 17.316 ± 0.009 Å
• c: 11.398 ± 0.005 Å
• α: 90°
• β: 92.444 ± 0.019°
• γ: 90°
• Cell volume: 1113.1 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes