Information card for entry 4344864

Structure parameters

• Formula: C36 H28 B N S
• Calculated formula: C36 H28 B N S
• SMILES: S=C1N(B([C@@]2([C@]1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C.S=C1N(B([C@]2([C@@]1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C
• 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: 11.3089 ± 0.0009 Å
• b: 11.4503 ± 0.0009 Å
• c: 11.6477 ± 0.001 Å
• α: 112.556 ± 0.003°
• β: 95.018 ± 0.003°
• γ: 93.089 ± 0.003°
• Cell volume: 1381.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No