Information card for entry 4507743

Structure parameters

• Chemical name: bis(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinium)glutarate.pentahydrate
• Formula: C19 H44 N6 O9
• Calculated formula: C19 H44 N6 O9
• SMILES: O=C([O-])CCCC(=O)[O-].N1CCCN2CCC[NH+]=C12.N1CCCN2CCC[NH+]=C12.O.O.O.O.O
• Title of publication: Water of Hydration in 2:1 Hydrogen-Bonded Complexes between 1,5,7-Triazabicyclo[4.4.0]dec-5-ene and Dicarboxylic Acids
• Authors of publication: Yadav, Vitthal N.; Görbitz, Carl Henrik
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2174
• a: 7.389 ± 0.003 Å
• b: 12.276 ± 0.005 Å
• c: 14.769 ± 0.006 Å
• α: 89.541 ± 0.005°
• β: 78.601 ± 0.005°
• γ: 84.3 ± 0.006°
• Cell volume: 1306.6 ± 0.9 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0939
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No