Information card for entry 2016163

Structure parameters

• Chemical name: <i>O</i>-phenyl triphenylphosphoniummethylenephosphonate phenol solvate
• Formula: C31 H28 O4 P2
• Calculated formula: C31 H28 O4 P2
• SMILES: [P+](CP(=O)(Oc1ccccc1)[O-])(c1ccccc1)(c1ccccc1)c1ccccc1.Oc1ccccc1
• Title of publication: <i>O</i>-Phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate: supramolecular structure generated by O—H···O, C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Chęcińska, Lilianna; Rybarczyk-Pirek, Agnieszka J.; Kudzin, Zbigniew H.; Okruszek, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o504 - o506
• a: 9.793 ± 0.002 Å
• b: 10.17 ± 0.002 Å
• c: 14.374 ± 0.002 Å
• α: 82.78 ± 0.02°
• β: 80.07 ± 0.02°
• γ: 78.35 ± 0.02°
• Cell volume: 1374.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes