Information card for entry 1570201

Structure parameters

• Formula: C22 H10 F4 I2
• Calculated formula: C22 H10 F4 I2
• Title of publication: A role of intermolecular interaction modulating thermal diffusivity in organosuperelastic and organoferroelastic cocrystals.
• Authors of publication: Ranjan, Subham; Morioka, Ryota; Ryu, Meguya; Morikawa, Junko; Takamizawa, Satoshi
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 12995 - 13006
• a: 8.3909 ± 0.0005 Å
• b: 18.323 ± 0.0011 Å
• c: 13.1994 ± 0.0009 Å
• α: 90°
• β: 105.33 ± 0.002°
• γ: 90°
• Cell volume: 1957.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.049
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No