Information card for entry 7115441

Structure parameters

• Formula: C47 H72 O P2
• Calculated formula: C47 H72 O P2
• SMILES: P(OC(=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1)(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)CCCC
• Title of publication: Formation of phosphanoxy-substituted phosphaalkenes via sterically promoted cleavage of the P[double bond, length as m-dash]P diphosphene bond
• Authors of publication: Shigekazu Ito; Shunsuke Okabe; Yasuhiro Ueta; Koichi Mikami
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9204
• a: 15.1477 ± 0.0006 Å
• b: 18.6492 ± 0.0007 Å
• c: 16.6712 ± 0.0007 Å
• α: 90°
• β: 111.408 ± 0.0013°
• γ: 90°
• Cell volume: 4384.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No