Information card for entry 7216016

Structure parameters

• Common name: 4,6-Dioxo-5,5-diethylenepyrimidine-2-isobutylurea
• Chemical name: 4,6-Dioxo-5,5-diethylenepyrimidine-2-isobutylurea
• Formula: C15 H22 N4 O3
• Calculated formula: C15 H22 N4 O3
• Title of publication: The solid-state behaviour of 4,6-dioxo-5,5-diethylenepyrimidine-2-isobutylurea
• Authors of publication: Spencer, Elinor C.; Howard, Judith A. K.; Baruah, Pranjal K.; Sanjayan, Gangadhar J.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 468
• a: 13.6097 ± 0.0005 Å
• b: 14.203 ± 0.0005 Å
• c: 17.5902 ± 0.0006 Å
• α: 91.32 ± 0.002°
• β: 95.043 ± 0.002°
• γ: 98.854 ± 0.002°
• Cell volume: 3344.3 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203369
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No