Information card for entry 7008397

Structure parameters

• Formula: C10 H38 B19 N S
• Calculated formula: C10 H38 B19 N S
• SMILES: S([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C)[C]123[BH]456[BH]789[BH]%1014[BH]147[BH]7%118[BH]859[BH2]%11([BH]47[C]2%101C)[BH]368.[N+](C)(C)(C)C
• Title of publication: Synthesis, reactivity and structural studies of carboranyl thioethers and disulfides.
• Authors of publication: Laromaine, Anna; Teixidor, Francesc; Kivekäs, Raikko; Sillanpää, Reijo; Benakki, Rajae; Grüner, Bohumir; Viñas, Clara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 10
• Pages of publication: 1785 - 1795
• a: 10.209 ± 0.007 Å
• b: 13.046 ± 0.008 Å
• c: 19.001 ± 0.011 Å
• α: 90°
• β: 98.93 ± 0.07°
• γ: 90°
• Cell volume: 2500 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0929
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No