Information card for entry 2222187

Structure parameters

• Chemical name: triphenylphosphine oxide hemihydrate
• Formula: C18 H16 O1.5 P
• Calculated formula: C18 H16 O1.5 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: A second monoclinic modification of triphenylphosphine oxide hemihydrate
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1431
• a: 9.4313 ± 0.0001 Å
• b: 32.193 ± 0.0004 Å
• c: 10.8435 ± 0.0001 Å
• α: 90°
• β: 115.742 ± 0.001°
• γ: 90°
• Cell volume: 2965.59 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes