Information card for entry 8106469

Structure parameters

• Formula: C21 H16 Cl O3 P
• Calculated formula: C21 H16 Cl O3 P
• Title of publication: The crystal structure of triphenylphosphineoxide – 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione (2/1), C42H32Cl2O6P2
• Authors of publication: Belay, Alebel N.; Venter, Johan A.; Roodt, Andreas
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 163 - 164
• a: 8.4669 ± 0.0012 Å
• b: 9.7245 ± 0.0014 Å
• c: 12.2425 ± 0.0017 Å
• α: 69.887 ± 0.006°
• β: 77.758 ± 0.006°
• γ: 74.915 ± 0.006°
• Cell volume: 905.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No