Information card for entry 2235532

Structure parameters

• Chemical name: 2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-3,4,5,6- tetrahydropyrimidin-1-ium tetraphenylborate
• Formula: C35 H42 B N3 O2
• Calculated formula: C35 H42 B N3 O2
• SMILES: C1(=[N+](C)C)N(C)CCCN1CC(=O)OCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-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: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2002
• a: 14.3582 ± 0.0005 Å
• b: 10.3377 ± 0.0003 Å
• c: 20.6302 ± 0.0009 Å
• α: 90°
• β: 105.615 ± 0.001°
• γ: 90°
• Cell volume: 2949.14 ± 0.19 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: 0.0649
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes