Information card for entry 1559097

Structure parameters

• Formula: C25 H19 N
• Calculated formula: C25 H19 N
• SMILES: c12ccccc1c1ccccc1n2C(c1ccccc1)c1ccccc1
• 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: 8.7417 ± 0.0005 Å
• b: 11.0177 ± 0.0006 Å
• c: 19.073 ± 0.0011 Å
• α: 90°
• β: 101.123 ± 0.006°
• γ: 90°
• Cell volume: 1802.48 ± 0.18 ų
• Cell temperature: 199.9 ± 0.2 K
• Ambient diffraction temperature: 199.9 ± 0.2 K
• Number of distinct elements: 3
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1331
• 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