Information card for entry 7121425

Structure parameters

• Chemical name: BS-II-U-69 2,3,5,6-Me4-pyrazine-1-oxide, urea
• Formula: C9 H16 N4 O2
• Calculated formula: C9 H16 N4 O2
• Title of publication: Modulating the physical properties of solid forms of urea using co-crystallization technology.
• Authors of publication: Sandhu, Bhupinder; Sinha, Abhijeet S.; Desper, John; Aakeröy, Christer B
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 37
• Pages of publication: 4657 - 4660
• a: 12.646 ± 0.013 Å
• b: 7.002 ± 0.007 Å
• c: 22.75 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No