Information card for entry 1548697

Structure parameters

• Formula: C5 H14 B10 S
• Calculated formula: C5 H14 B10 S
• SMILES: S1[C]2345[C]678(C(=C1)C)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162
• Title of publication: Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles.
• Authors of publication: Chan, Tek Long; Xie, Zuowei
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2284 - 2289
• a: 11.7439 ± 0.0006 Å
• b: 8.5035 ± 0.0005 Å
• c: 12.5486 ± 0.0007 Å
• α: 90°
• β: 108.228 ± 0.001°
• γ: 90°
• Cell volume: 1190.27 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No