Information card for entry 1542658

Structure parameters

• Formula: C18 H9 P S3
• Calculated formula: C18 H9 P S3
• SMILES: P12c3c4Sc5c2c(Sc2c1c(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: 3.9829 ± 0.0003 Å
• b: 10.6559 ± 0.0007 Å
• c: 17.2702 ± 0.0011 Å
• α: 86.043 ± 0.004°
• β: 89.121 ± 0.004°
• γ: 81.767 ± 0.004°
• Cell volume: 723.68 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No