Information card for entry 1550445

Structure parameters

• Formula: C14 H30 B Cl F4 N4 O2
• Calculated formula: C14 H30 B Cl F4 N4 O2
• SMILES: [Cl-].[B](F)(F)(F)[F-].O[C@H](CC#N)C[N+](C)(C)C.O[C@H](CC#N)C[N+](C)(C)C
• Title of publication: Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
• Authors of publication: Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 145 - 151
• a: 9.4006 ± 0.0001 Å
• b: 13.2619 ± 0.0002 Å
• c: 16.6581 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.76 ± 0.05 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No