Information card for entry 4344857

Structure parameters

• Formula: C49 H50 B N O S
• Calculated formula: C49 H50 B N O S
• SMILES: S=C1N(C23CC4CC(CC(C2)C4)C3)B(C(=C(C(c2ccccc2)=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Peculiar Reactivity of Isothiocyanates with Pentaphenylborole.
• Authors of publication: Huang, Kexuan; Martin, Caleb D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 330
• a: 10.1428 ± 0.0004 Å
• b: 20.7513 ± 0.0007 Å
• c: 19.0268 ± 0.0007 Å
• α: 90°
• β: 96.184 ± 0.001°
• γ: 90°
• Cell volume: 3981.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1028
• 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