Information card for entry 7210923

Structure parameters

• Common name: 1,5,7-triazabicyclo[4.4.0]dec-5-ene.adipic acid
• Chemical name: 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinium hydrogen adipate
• Formula: C13 H23 N3 O4
• Calculated formula: C13 H23 N3 O4
• SMILES: N1CCCN2CCC[NH+]=C12.[O-]C(=O)CCCCC(=O)O
• Title of publication: Supramolecular 1D ribbons in complexes between a bicyclic-guanidine derivative and di- or monocarboxylic acids
• Authors of publication: Yadav, Vitthal N.; Görbitz, Carl Henrik
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 7321
• a: 7.014 ± 0.003 Å
• b: 12.065 ± 0.005 Å
• c: 17.179 ± 0.007 Å
• α: 90°
• β: 90.118 ± 0.006°
• γ: 90°
• Cell volume: 1453.8 ± 1 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: 0.0834
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No