Information card for entry 7216015

Structure parameters

• Common name: 4,6-Dioxo-5,5-diethylenepyrimidine-2-isobutylurea
• Chemical name: 4,6-Dioxo-5,5-diethylenepyrimidine-2-isobutylurea
• Formula: C15 H21 N4 O3
• Calculated formula: C15 H21 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: 23.862 ± 0.002 Å
• b: 13.2641 ± 0.0011 Å
• c: 12.2213 ± 0.001 Å
• α: 90°
• β: 116.676 ± 0.003°
• γ: 90°
• Cell volume: 3456.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2791
• Weighted residual factors for all reflections included in the refinement: 0.3113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203368
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No