Information card for entry 7116255

Structure parameters

• Chemical name: TW-Pyr-bis-N-oxide 2,3,5,6-Me4-pyrazine-1,4-dioxideC8 H12 N2 O2
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: c1(C)n(c(C)c(C)n(c1C)=O)=O
• 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: 3.8328 ± 0.0009 Å
• b: 10.291 ± 0.003 Å
• c: 10.396 ± 0.003 Å
• α: 90°
• β: 98.77 ± 0.009°
• γ: 90°
• Cell volume: 405.26 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0578
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No