Information card for entry 7116985

Structure parameters

• Formula: C42 H32 Br Cl6 N O4 P2
• Calculated formula: C42 H32 Br Cl6 N O4 P2
• SMILES: P(=O)(c1ccccc1)(C(=C=C(P(=O)(c1ccccc1)c1ccccc1)c1c(N(=O)=O)ccc(Br)c1)c1ccc(cc1)C)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 11.5145 ± 0.0007 Å
• b: 13.3968 ± 0.0008 Å
• c: 14.6374 ± 0.0009 Å
• α: 86.833 ± 0.005°
• β: 75.632 ± 0.005°
• γ: 87.59 ± 0.005°
• Cell volume: 2183 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No