Information card for entry 7051284

Structure parameters

• Formula: C35 H43 O P
• Calculated formula: C35 H43 O P
• SMILES: [P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1c(cc(cc1C(C)(C)C)C)C(C)(C)C
• 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: 18.57 ± 0.001 Å
• b: 17.22 ± 0.001 Å
• c: 19.03 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6085.3 ± 0.6 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3137 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No