Information card for entry 4507745

Structure parameters

• Common name: Di(1,5,7-triazabicyclo[4.4.0]dec-5-ene).Phthalatetrihydrate
• Chemical name: 1,2,benzenedicarboxylate.bis(1,3,4,6,7,8-hexahydro-2H-pyrimido [1,2-a]pyrimidinium)trihydrate
• Formula: C22 H38 N6 O7
• Calculated formula: C22 H38 N6 O7
• 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: 8.5739 ± 0.0012 Å
• b: 30.821 ± 0.004 Å
• c: 9.7863 ± 0.0013 Å
• α: 90°
• β: 107.986 ± 0.002°
• γ: 90°
• Cell volume: 2459.7 ± 0.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 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: 0.0522
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No