Information card for entry 2201113

Structure parameters

• Chemical name: 2-(phenanthren-9-ylthiomethylthio)tetrahydropyran
• Formula: C20 H20 O S2
• Calculated formula: C20 H20 O S2
• SMILES: O1C(SCSc2cc3ccccc3c3ccccc23)CCCC1
• Title of publication: 2-(Phenanthren-9-ylthiomethylthio)tetrahydropyran at 193K
• Authors of publication: Jarno Kansikas; Kaija Sipilä
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o600 - o602
• a: 12.793 ± 0.003 Å
• b: 14.89 ± 0.003 Å
• c: 8.957 ± 0.0018 Å
• α: 90°
• β: 99.42 ± 0.03°
• γ: 90°
• Cell volume: 1683.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes