Information card for entry 7051283

Structure parameters

• Formula: C37 H31 O P
• Calculated formula: C37 H31 O P
• SMILES: [P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1c(cccc1c1ccccc1)c1ccccc1
• Title of publication: The shortest C‒H···O hydrogen bonds yet determined by single crystal neutron diffraction: a structural study of two phosphonium aryloxides
• Authors of publication: Matthew G. Davidson; Andrés E. Goeta; Judith A. K. Howard; Sarah Lamb; Sax A. Mason
• Journal of publication: New J. Chem.
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 477 - 479
• a: 13.43 ± 0.001 Å
• b: 13.748 ± 0.001 Å
• c: 18.444 ± 0.001 Å
• α: 88.31 ± 0.003°
• β: 70.157 ± 0.003°
• γ: 62.542 ± 0.003°
• Cell volume: 2809.3 ± 0.3 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1319
• Weighted residual factors for significantly intense reflections: 0.1264
• Goodness-of-fit parameter for all reflections: 1.133
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3137 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No