Information card for entry 1548664

Structure parameters

• Formula: C19 H20 O4 P2
• Calculated formula: C19 H20 O4 P2
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(O)(O)C
• Title of publication: P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor
• Authors of publication: Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• a: 17.0211 ± 0.0002 Å
• b: 12.4999 ± 0.00013 Å
• c: 18.018 ± 0.0003 Å
• α: 90°
• β: 106.364 ± 0.0014°
• γ: 90°
• Cell volume: 3678.26 ± 0.09 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No