Information card for entry 4517240

Structure parameters

• Common name: phosphangulene oxyde : phosphangulene sulfide 0.63:0.37
• Formula: C18 H9 O3.63 P S0.37
• Calculated formula: C18 H9 O3.627 P S0.373
• Title of publication: Foiling Normal Patterns of Crystallization by Design. Polymorphism of Phosphangulene Chalcogenides
• Authors of publication: Alice Heskia; Thierry Maris; James D. Wuest
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2019
• Journal volume: 19
• Pages of publication: 5390 - 5406
• a: 14.502 ± 0.0004 Å
• b: 16.6652 ± 0.0005 Å
• c: 11.7455 ± 0.0004 Å
• α: 90°
• β: 101.037 ± 0.001°
• γ: 90°
• Cell volume: 2786.13 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes