Information card for entry 7124399

Structure parameters

• Formula: C13 H13 O P
• Calculated formula: C13 H13 O P
• Title of publication: Cocrystal trimorphism as a consequence of orthogonality of halogen- and hydrogen-bonds synthons
• Authors of publication: Topić, Filip; Lisac, Katarina; Arhangelskis, Mihails; Rissanen, Kari; Cinčić, Dominik; Friščić, Tomislav
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.6356 ± 0.0004 Å
• b: 24.2366 ± 0.0012 Å
• c: 16.6059 ± 0.0009 Å
• α: 90°
• β: 101.535 ± 0.005°
• γ: 90°
• Cell volume: 3405.4 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No