Information card for entry 7130483

Structure parameters

• Formula: C66 H53 B Cl F15 N2 O2
• Calculated formula: C66 H53 B Cl F15 N2 O2
• SMILES: Clc1ccc(OCC(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)Cc2n(c([n+](c2c2ccccc2)c2c(cccc2C(C)C)C(C)C)c2ccccc2)c2c(cccc2C(C)C)C(C)C)cc1
• Title of publication: Regioselective ring-opening of epoxides towards Markovnikov alcohols: a metal-free catalytic approach using abnormal N-heterocyclic carbene
• Authors of publication: P., Sreejyothi; Sarkar, Pallavi; Dutta, Supriti; Das, Arpan; Pati, Swapan K.; Mandal, Swadhin K.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.8813 ± 0.0001 Å
• b: 15.8518 ± 0.0001 Å
• c: 26.0785 ± 0.0002 Å
• α: 90°
• β: 98.138 ± 0.001°
• γ: 90°
• Cell volume: 7317.53 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No