Information card for entry 7116252

Structure parameters

• Chemical name: JB-1-2 pyrazine 1-oxide, I-(CF2)4-I
• Formula: C8 H4 F8 I2 N2 O
• Calculated formula: C8 H4 F8 I2 N2 O
• SMILES: n1(=O)ccncc1.C(I)(F)(F)C(F)(F)C(F)(F)C(I)(F)F
• 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: 5.3515 ± 0.0005 Å
• b: 11.1482 ± 0.0011 Å
• c: 12.0159 ± 0.0012 Å
• α: 85.076 ± 0.002°
• β: 80.408 ± 0.003°
• γ: 84.424 ± 0.002°
• Cell volume: 701.72 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0291
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No