Information card for entry 7121428

Structure parameters

• Chemical name: BS-II-U-79 urea, 2,3,5,6-Me4-pyrazine-1,4-dioxide
• Formula: C9 H16 N4 O3
• Calculated formula: C9 H16 N4 O3
• 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: 11.6812 ± 0.001 Å
• b: 13.2376 ± 0.0012 Å
• c: 6.9737 ± 0.0006 Å
• α: 90°
• β: 100.298 ± 0.004°
• γ: 90°
• Cell volume: 1060.98 ± 0.16 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: 0.0749
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No