Information card for entry 1542659

Structure parameters

• Formula: C18 H9 O2 P S
• Calculated formula: C18 H9 O2 P S
• SMILES: P12c3c4Oc5c2c(Oc2c1c(Sc3ccc4)ccc2)ccc5
• Title of publication: Synthesis of Phosphorus-Centered and Chalcogen-Bridged Concave Molecules: Modulation of Bowl Geometries and Packing Structures by Changing Bridging Atoms.
• Authors of publication: Yamamura, Masaki; Hasegawa, Toru; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 816 - 819
• a: 16.762 ± 0.002 Å
• b: 22.071 ± 0.003 Å
• c: 7.4782 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2766.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No