Information card for entry 7003304

Structure parameters

• Formula: C14 H33 B9 N2 S
• Calculated formula: C14 H33 B9 N2 S
• SMILES: S([C]123[BH]456[BH]789[BH]%10%114[BH]4%129[BH]9%138[BH]157[BH]139[BH]4%13([H]1)[BH]%11%12[C]26%10c1ncccc1)C(C)C.[N+](C)(C)(C)C
• Title of publication: Synthesis, reactivity and complexation studies of N,S exo-heterodisubstituted o-carborane ligands. Carborane as a platform to produce the uncommon bidentate chelating (pyridine)N-C-C-C-S(H) motif
• Authors of publication: Teixidor, F.; Laromaine, A.; Kivekäs, R.; Sillanpää, R.; Viñas, C.; Vespalec, R.; Horáková, H.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 3
• Pages of publication: 345
• a: 9.002 ± 0.0009 Å
• b: 14.9136 ± 0.0014 Å
• c: 15.8719 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2130.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No