Information card for entry 4038140

Structure parameters

• Formula: C36 H37 O3 P
• Calculated formula: C36 H37 O3 P
• Title of publication: Synthesis of triphenylene-fused phosphole oxides via C‒H functionalizations
• Authors of publication: Rahman, Md Shafiqur; Yoshikai, Naohiko
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 524 - 529
• a: 7.5972 ± 0.0002 Å
• b: 23.8844 ± 0.0006 Å
• c: 15.6911 ± 0.0003 Å
• α: 90°
• β: 90.8293 ± 0.001°
• γ: 90°
• Cell volume: 2846.92 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No