Information card for entry 7126479

Structure parameters

• Common name: alloxan
• Chemical name: pyrimidine-2,4,5,6-tetraone
• Formula: C4 H1.5 D0.5 N2 O4
• Calculated formula: C4 H1.496 D0.504 N2 O4
• Title of publication: Alloxan under pressure-squeezing an extremely dense molecular crystal structure.
• Authors of publication: Funnell, Nicholas P.; Bull, Craig L.; Ridley, Christopher J.; Parsons, Simon; Tellam, James P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 47
• Pages of publication: 6428 - 6431
• a: 5.758 ± 0.0007 Å
• b: 5.758 ± 0.0007 Å
• c: 13.794 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 457.33 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Cell measurement pressure: 1.16279 kPa
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor R(I) for significantly intense reflections: 3.11534
• Goodness-of-fit parameter for all reflections: 0.82313
• Method of determination: powder diffraction
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No