Information card for entry 2241269

Structure parameters

• Chemical name: 2-Dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate
• Formula: C34 H40 B N3 O2
• Calculated formula: C34 H40 B N3 O2
• SMILES: [N+](=C1N(C)CCCN1C(=O)OCC)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o894 - o895
• a: 18.571 ± 0.0005 Å
• b: 19.2164 ± 0.0007 Å
• c: 18.6107 ± 0.0005 Å
• α: 90°
• β: 119.28 ± 0.002°
• γ: 90°
• Cell volume: 5793 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1035
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes