Information card for entry 7124401

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: 6.0473 ± 0.0001 Å
• b: 12.0007 ± 0.0002 Å
• c: 12.5641 ± 0.0001 Å
• α: 116.036 ± 0.0006°
• β: 100.528 ± 0.0007°
• γ: 94.7799 ± 0.0007°
• Cell volume: 791.56 ± 0.02 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No