Information card for entry 1542661

Structure parameters

• Formula: C18 H9 O P S3
• Calculated formula: C18 H9 O P S3
• SMILES: S1c2cccc3Sc4cccc5Sc6cccc1c6P(=O)(c23)c45
• 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: 9.166 ± 0.007 Å
• b: 10.699 ± 0.008 Å
• c: 15.212 ± 0.012 Å
• α: 90°
• β: 101.527 ± 0.009°
• γ: 90°
• Cell volume: 1461.7 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No