Information card for entry 7124397

Structure parameters

• Formula: C32 H26 F4 I2 O2 P2
• Calculated formula: C32 H26 F4 I2 O2 P2
• 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: 5.7226 ± 0.0001 Å
• b: 16.3731 ± 0.0003 Å
• c: 32.1528 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3012.61 ± 0.1 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No