Information card for entry 4517237

Structure parameters

• Common name: phosphangulene oxide
• Chemical name: 4,8,12-Trioxa-12c-oxophospha-4,8,12,12c-tetrahydrodibenzo(cd,mn)pyrene
• Formula: C18 H9 O4 P
• Calculated formula: C18 H9 O4 P
• SMILES: P12(=O)c3c4Oc5c2c(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: 12.085 ± 0.0006 Å
• b: 7.4412 ± 0.0004 Å
• c: 29.722 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2672.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes