Information card for entry 7115179

Structure parameters

• Formula: C24 H40 B17 P S
• Calculated formula: C24 H40 B17 P S
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]78([S]6[B]67835[B]354%10([BH]1%11)[H][BH]145[BH]59%10[BH]631[BH]175[BH]359[BH]681[H][BH]136[H][BH]4%1051)[H]2
• Title of publication: Macropolyhedral boron-containing cluster chemistry. The [SB17H19]− anion: a nido-ten-vertex : arachno-ten-vertex cluster architecture and the first single-sulfur macropolyhedral thiaborane
• Authors of publication: Jelínek, Tomáš; Kilner, Colin A.; Barrett, Simon A.; Thornton-Pett, Mark; Kennedy, John D.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 18
• Pages of publication: 1905
• a: 13.7139 ± 0.0002 Å
• b: 21.8452 ± 0.0004 Å
• c: 22.0843 ± 0.0004 Å
• α: 90°
• β: 98.321 ± 0.0011°
• γ: 90°
• Cell volume: 6546.43 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No