Information card for entry 4507744

Structure parameters

• Chemical name: bis(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinium. pyridine-3,5-dicarboxylate tetrahydrate'
• Formula: C21 H39 N7 O8
• Calculated formula: C21 H39 N7 O8
• SMILES: [O-]C(=O)c1cc(cnc1)C(=O)[O-].N1CCCN2CCC[NH+]=C12.N1CCCN2CCC[NH+]=C12.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: 7.454 ± 0.007 Å
• b: 10.516 ± 0.01 Å
• c: 16.998 ± 0.016 Å
• α: 84.407 ± 0.011°
• β: 87.349 ± 0.013°
• γ: 73.631 ± 0.011°
• Cell volume: 1272 ± 2 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: 0.1604
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No