Information card for entry 1573675

Structure parameters

• Formula: C18 H32 B20 N2 S2
• Calculated formula: C18 H32 B20 N2 S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]625[BH]251[BH]%11%14([BH]%15962)[CH]4%135[C]37%10%12/C=N/c1ccccc1SSc1c(cccc1)/N=C/[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([BH]%12%1016)[CH]47%118
• 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: 12.0591 ± 0.0009 Å
• b: 10.8146 ± 0.0009 Å
• c: 45.473 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5930.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No