Information card for entry 2217527

Structure parameters

• Chemical name: triphenylphosphine oxide‒hydroquinone (1/1)
• Formula: C24 H21 O3 P
• Calculated formula: C24 H21 O3 P
• SMILES: Oc1ccc(O)cc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1
• Title of publication: Three-centre hydrogen bonds in triphenylphosphine oxide‒hydroquinone (1/1)
• Authors of publication: Moreno-Fuquen, Rodolfo; Valderrama-N, Jaime; Shankland, Kenneth; Fabbiani, Francesa P. A.; Markvardsen, Anders J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o367 - o367
• a: 8.927 ± 0.004 Å
• b: 9.3576 ± 0.001 Å
• c: 14.459 ± 0.004 Å
• α: 71.157 ± 0.007°
• β: 73.826 ± 0.006°
• γ: 62.83 ± 0.02°
• Cell volume: 1004.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes