Information card for entry 7116981

Structure parameters

• Formula: C39 H29 N O3 P2
• Calculated formula: C39 H29 N O3 P2
• SMILES: P(=O)(C(=C=C(P(c1ccccc1)c1ccccc1)c1c(N(=O)=O)cccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spontaneous resolution upon crystallization of allenyl-bis-phosphine oxides
• Authors of publication: G. Gangadhararao; R. N. Prasad Tulichala; K. C. Kumara Swamy
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7168
• a: 11.279 ± 0.0006 Å
• b: 16.1962 ± 0.0008 Å
• c: 17.5843 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3212.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No