Information card for entry 8106960

Structure parameters

• Formula: C32 H31 B N2 S
• Calculated formula: C32 H31 B N2 S
• Title of publication: Crystal structure of 2-benzylisothiouronium tetraphenylborate, C32H31BN2S
• Authors of publication: Mostafa, Gamal A. E.; Ghabbour, Hazem A.; Abdel-Aziz, Hatem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 631 - 633
• a: 8.7214 ± 0.0004 Å
• b: 15.4388 ± 0.0007 Å
• c: 20.1249 ± 0.001 Å
• α: 90°
• β: 92.176 ± 0.002°
• γ: 90°
• Cell volume: 2707.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No