Information card for entry 1548573

Structure parameters

• Chemical name: Bis-3,4,5-trifluorophenylborinic acid ethylenediamine complex
• Formula: C14.5 H13 B Cl1.5 D0.5 F6 N2 O
• Calculated formula: C14.5 H13 B Cl1.5 D0.5 F6 N2 O
• Title of publication: Mechanistic insights into boron-catalysed direct amidation reactions.
• Authors of publication: Arkhipenko, Sergey; Sabatini, Marco T.; Batsanov, Andrei S.; Karaluka, Valerija; Sheppard, Tom D.; Rzepa, Henry S.; Whiting, Andrew
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1058 - 1072
• a: 11.75 ± 0.0005 Å
• b: 11.0269 ± 0.0004 Å
• c: 13.1973 ± 0.0005 Å
• α: 90°
• β: 97.3307 ± 0.0014°
• γ: 90°
• Cell volume: 1695.95 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No