Information card for entry 4517235

Structure parameters

• Common name: phosphangulene selenide
• Chemical name: 4,8,12-Trioxa-12c-phosphadibenzo[cd,mn]pyrene 12c-selenide
• Formula: C18 H9 O3 P Se
• Calculated formula: C18 H9 O3 P Se
• SMILES: [Se]=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: 15.0217 ± 0.0006 Å
• b: 13.5252 ± 0.0005 Å
• c: 14.4528 ± 0.0005 Å
• α: 90°
• β: 93.393 ± 0.002°
• γ: 90°
• Cell volume: 2931.25 ± 0.19 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: 0.0456
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes