Information card for entry 4134719

Structure parameters

• Formula: C18 H15 O3 P
• Calculated formula: C18 H15 O3 P
• SMILES: P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
• Title of publication: Polyamorphism Mirrors Polymorphism in the Liquid-Liquid Transition of a Molecular Liquid.
• Authors of publication: Walton, Finlay; Bolling, John; Farrell, Andrew; MacEwen, Jamie; Syme, Christopher D.; Jiménez, Mario González; Senn, Hans M.; Wilson, Claire; Cinque, Gianfelice; Wynne, Klaas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7591 - 7597
• a: 17.4434 ± 0.0012 Å
• b: 5.892 ± 0.0003 Å
• c: 14.9985 ± 0.001 Å
• α: 90°
• β: 97.462 ± 0.003°
• γ: 90°
• Cell volume: 1528.44 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No