Information card for entry 4344862

Structure parameters

• Formula: C54 H45 B N2 S
• Calculated formula: C54 H45 B N2 S
• SMILES: S=C1N([B]([n]2ccccc2)(C(=C(c2ccccc2)C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(C)cc1.c1ccc(cc1)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: 12.1437 ± 0.0009 Å
• b: 17.6125 ± 0.0011 Å
• c: 19.737 ± 0.0014 Å
• α: 90°
• β: 99.766 ± 0.002°
• γ: 90°
• Cell volume: 4160.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1031
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No