Information card for entry 1559098

Structure parameters

• Formula: C23 H19 F2 N
• Calculated formula: C23 H19 F2 N
• SMILES: Cc1c(C)c2ccccc2n1C(c1ccc(cc1)F)c1ccc(cc1)F
• Title of publication: Triarylborane catalysed N-alkylation of amines with aryl esters
• Authors of publication: Nori, Valeria; Dasgupta, Ayan; Babaahmadi, Rasool; Carlone, Armando; Ariafard, Alireza; Melen, Rebecca L.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 7523 - 7530
• a: 8.9007 ± 0.0004 Å
• b: 11.1893 ± 0.0004 Å
• c: 18.1967 ± 0.0007 Å
• α: 90°
• β: 93.764 ± 0.004°
• γ: 90°
• Cell volume: 1808.35 ± 0.13 ų
• Cell temperature: 199.9 ± 0.2 K
• Ambient diffraction temperature: 199.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No