Information card for entry 2013295

Structure parameters

• Common name: jb72
• Chemical name: [Tetraethylammonium][7-dimethylsulphide-nido-dodecahydroundecaborate]
• Formula: C10 H38 B11 N S
• Calculated formula: C10 H38 B11 N S
• SMILES: [S](C)(C)[B]123[BH]456[BH]789[BH]%1014[BH]147[BH]7%118[BH]859[BH]5%11([BH]947[BH]2%101[H]9)[BH]368[H]5.[N+](CC)(CC)(CC)CC
• Title of publication: [Et~4~N][7-Me~2~S-<i>nido</i>-B~11~H~12~]
• Authors of publication: Bould, Jonathan; Kivekäs, Raikko; Sillanpää, Reijo; Teixidor, Francesc; Viñas, Clara
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o271 - o273
• a: 10.5939 ± 0.0003 Å
• b: 11.7359 ± 0.0003 Å
• c: 16.9528 ± 0.0004 Å
• α: 90°
• β: 101.666 ± 0.001°
• γ: 90°
• Cell volume: 2064.18 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes