Information card for entry 7116253

Structure parameters

• Chemical name: JB-1-34 2,3,5,6-Me4-pyrazine-1,4-dioxide, I-(CF2)4-I
• Formula: C12 H12 F8 I2 N2 O2
• Calculated formula: C12 H12 F8 I2 N2 O2
• SMILES: IC(C(F)(C(C(I)(F)F)(F)F)F)(F)F.c1(C)n(=O)c(c(C)n(c1C)=O)C
• Title of publication: Stabilizing volatile liquid chemicals using co-crystallization.
• Authors of publication: Aakeröy, Christer B; Wijethunga, Tharanga K.; Benton, Joshua; Desper, John
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2425 - 2428
• a: 9.3817 ± 0.001 Å
• b: 12.862 ± 0.0014 Å
• c: 8.1127 ± 0.0009 Å
• α: 90°
• β: 110.521 ± 0.003°
• γ: 90°
• Cell volume: 916.82 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No