Information card for entry 4344859

Structure parameters

• Formula: C42 H32 B N O S
• Calculated formula: C42 H32 B N O S
• SMILES: S=C1N(c2ccc(OC)cc2)B([C@@]2(C(=C([C@]12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.S=C1N(c2ccc(OC)cc2)B([C@]2(C(=C([C@@]12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 11.6797 ± 0.0007 Å
• b: 18.297 ± 0.0011 Å
• c: 15.5052 ± 0.0009 Å
• α: 90°
• β: 103.348 ± 0.002°
• γ: 90°
• Cell volume: 3224 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No