Information card for entry 1568453

Structure parameters

• Formula: C8 H2 F3 I3 N
• Calculated formula: C8 H2 F3 I3 N
• Title of publication: Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions
• Authors of publication: Kumar, Lavanya; Leko, Katarina; Nemec, Vinko; Trzybiński, Damian; Bregović, Nikola; Cinčić, Dominik; Arhangelskis, Mihails
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3140 - 3146
• a: 9.1685 ± 0.0004 Å
• b: 7.7161 ± 0.0003 Å
• c: 16.7661 ± 0.0006 Å
• α: 90°
• β: 99.439 ± 0.004°
• γ: 90°
• Cell volume: 1170.06 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No