Information card for entry 4344865

Structure parameters

• Formula: C50 H39 B N2 O S2
• Calculated formula: C50 H39 B N2 O S2
• SMILES: S1[C@H]2C=C(OC)C=C[C@]32[N]2[B@@](N(c4ccc(C)cc4)C3=S)(C(=C(C(=C(C1=2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.S1[C@@H]2C=C(OC)C=C[C@@]32[N]2[B@](N(c4ccc(C)cc4)C3=S)(C(=C(C(=C(C1=2)c1ccccc1)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: 14.1946 ± 0.0006 Å
• b: 12.7101 ± 0.0006 Å
• c: 24.2388 ± 0.001 Å
• α: 90°
• β: 90.392 ± 0.002°
• γ: 90°
• Cell volume: 4372.9 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No