Information card for entry 4344858

Structure parameters

• Formula: C50 H39 B N2 O2 S2
• Calculated formula: C50 H39 B N2 O2 S2
• SMILES: [B@]12(C(=C(C(=C(C3=[N]1[C@@]1([C@@H](C=C(C=C1)OC)S3)C(=S)N2c1ccc(cc1)OC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[B@@]12(C(=C(C(=C(C3=[N]1[C@]1([C@H](C=C(C=C1)OC)S3)C(=S)N2c1ccc(cc1)OC)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: 14.2991 ± 0.0014 Å
• b: 12.7396 ± 0.0008 Å
• c: 24.5379 ± 0.0014 Å
• α: 90°
• β: 90.621 ± 0.002°
• γ: 90°
• Cell volume: 4469.7 ± 0.6 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: 0.0864
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No