Information card for entry 7116988

Structure parameters

• Formula: C39 H33 Cl N O4 P2
• Calculated formula: C39 H33 Cl N O4 P2
• SMILES: P(=O)(C(=C=C(P(=O)(c1ccccc1)c1ccccc1)c1cc(Cl)ccc1N(=O)=O)C1=CCCCC1)(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: 9.7782 ± 0.0006 Å
• b: 12.6735 ± 0.0007 Å
• c: 15.218 ± 0.0009 Å
• α: 72.422 ± 0.005°
• β: 88.076 ± 0.005°
• γ: 69.077 ± 0.005°
• Cell volume: 1673.42 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No