Information card for entry 7230606

Structure parameters

• Formula: C22 H20 N6 O8
• Calculated formula: C22 H20 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: 7.646 ± 0.002 Å
• b: 12.279 ± 0.004 Å
• c: 11.421 ± 0.004 Å
• α: 90°
• β: 90.411 ± 0.006°
• γ: 90°
• Cell volume: 1072.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.1136
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No