Information card for entry 2241389

Structure parameters

• Chemical name: <i>N</i>''-(2-Ethoxy-2-oxoethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
• Formula: C40 H54 B N5 O3
• Calculated formula: C40 H54 B N5 O3
• SMILES: C(N(C)C)(N(C)C)=[N+](CCCN(C)C(=O)N(C)C)CC(=O)OCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of <i>N</i>''-(2-ethoxy-2-oxoethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1026 - o1027
• a: 9.665 ± 0.0003 Å
• b: 33.8756 ± 0.0009 Å
• c: 11.1543 ± 0.0005 Å
• α: 90°
• β: 93.759 ± 0.001°
• γ: 90°
• Cell volume: 3644.1 ± 0.2 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: 0.0798
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes