Information card for entry 7038623

Structure parameters

• Common name: 13
• Formula: C44 H33 B S
• Calculated formula: C44 H33 B S
• SMILES: S(c1c2c(cccc2)ccc1)B1C(C(=C(c2ccccc2)C1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Probing the reactivity of pentaphenylborole with N-H, O-H, P-H, and S-H bonds.
• Authors of publication: Yruegas, Sam; Huang, Kexuan; Wilson, David J. D.; Dutton, Jason L.; Martin, Caleb D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9902 - 9911
• a: 8.5301 ± 0.0006 Å
• b: 9.7269 ± 0.0007 Å
• c: 19.5345 ± 0.0015 Å
• α: 87.469 ± 0.002°
• β: 86.921 ± 0.002°
• γ: 82.647 ± 0.002°
• Cell volume: 1604 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No