Information card for entry 4517241

Structure parameters

• Common name: phosphangulene sulfide
• Chemical name: 4,8,12-Trioxa-12c-phosphadibenzo[cd,mn]pyrene 12c-sulfide
• Formula: C18 H9 O3 P S
• Calculated formula: C18 H9 O3 P S
• SMILES: S=P12c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5
• 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: 14.7446 ± 0.0003 Å
• b: 13.0971 ± 0.0003 Å
• c: 14.9443 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2885.92 ± 0.11 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes