Information card for entry 8106476

Structure parameters

• Formula: C42 H49 B N2 O4
• Calculated formula: C42 H49 B N2 O4
• SMILES: O=C(Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(=O)C)CCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The crystal structure of 3-(2-acetyl-4-butyramido-phenoxy)-2-hydroxy-N-isopropylpropan-1-aminium tetraphenylborate, C42H49BN2O4
• Authors of publication: Ghabbour, Hazem A.; Mostafa, Gamal A.E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 185 - 187
• a: 12.5346 ± 0.0005 Å
• b: 23.4973 ± 0.0009 Å
• c: 12.9077 ± 0.0005 Å
• α: 90°
• β: 91.178 ± 0.001°
• γ: 90°
• Cell volume: 3800.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1476
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No