Information card for entry 7230608

Structure parameters

• Formula: C22 H18 N6 O8
• Calculated formula: C22 H18 N6 O8
• Title of publication: Multicomponent solids of uracil derivatives – orotic and isoorotic acids
• Authors of publication: Kumar, Vineet; Goswami, Pramod Kumar; Thaimattam, Ram; Ramanan, Arunachalam
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 25
• Pages of publication: 3490
• a: 12.528 ± 0.009 Å
• b: 6.992 ± 0.005 Å
• c: 13.266 ± 0.008 Å
• α: 90°
• β: 113.8 ± 0.02°
• γ: 90°
• Cell volume: 1063.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0457
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No