Information card for entry 1573669

Structure parameters

• Formula: C19 H31 B10 N2 O2 S
• Calculated formula: C19 H31 B10 N2 O2 S
• SMILES: S(=O)(=O)(Nc1c(/N=C/[C]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[BH]4%13%11[BH]%11%102[BH]279[BH]796[BH]34([BH]%13%1127)[CH]58%129)cccc1)c1ccc(cc1)C.CCCCCC
• Title of publication: Application of the aza-Wittig reaction for the synthesis of carboranyl Schiff bases, benzothiazoles and benzoselenazolines.
• Authors of publication: Crujeiras, Pablo; Vázquez-Carballo, Irene; Sousa-Pedrares, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 2819 - 2832
• a: 10.2795 ± 0.0009 Å
• b: 15.2051 ± 0.0013 Å
• c: 17.1951 ± 0.0014 Å
• α: 90.72 ± 0.004°
• β: 100.394 ± 0.004°
• γ: 105.753 ± 0.004°
• Cell volume: 2538.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No