Information card for entry 2224033

Structure parameters

• Chemical name: Diammonium 1,1',3,3'-tetramethyl-2,2',4,4',6,6'-hexaoxoperhydro- 5,5'-bipyrimidine-5,5'-diide monohydrate
• Formula: C12 H22 N6 O7
• Calculated formula: C12 H22 N6 O7
• SMILES: O=C1N(C(=O)N(C([O-])=C1C1=C([O-])N(C(=O)N(C1=O)C)C)C)C.[NH4+].[NH4+].O
• Title of publication: Diammonium 1,1',3,3'-tetramethyl-2,2',4,4',6,6'-hexaoxoperhydro-5,5'-bipyrimidine-5,5'-diide monohydrate
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Reddy, B. Palakshi; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2655 - o2656
• a: 8.5345 ± 0.0001 Å
• b: 12.1579 ± 0.0002 Å
• c: 7.7482 ± 0.0001 Å
• α: 90°
• β: 100.595 ± 0.001°
• γ: 90°
• Cell volume: 790.259 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes