Information card for entry 7233457

Structure parameters

• Common name: Biurea
• Formula: C D3 N2 O
• Calculated formula: C D3 N2 O
• Title of publication: Pressure-induced isosymmetric phase transition in biurea
• Authors of publication: Bull, Craig L.; Funnell, Nicholas P.; Ridley, Christopher J.; Pulham, Colin R.; Coster, Paul L.; Tellam, James P.; Marshall, William G.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 5872
• a: 9.485 ± 0.0005 Å
• b: 3.70468 ± 0.00011 Å
• c: 12.9889 ± 0.0007 Å
• α: 90°
• β: 77.632 ± 0.004°
• γ: 90°
• Cell volume: 445.82 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Cell measurement pressure: 0.9 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• RFsqd: 0.0905
• Goodness-of-fit parameter for all reflections: 1.593
• Method of determination: powder diffraction
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No