Information card for entry 1550453

Structure parameters

• Formula: C19 H23 B Cl F4 N5 O
• Calculated formula: C19 H23 B Cl F4 N5 O
• SMILES: Clc1cccc(N2CC[NH+](CCCN3N=C4N(C3=O)C=CC=C4)CC2)c1.[B](F)(F)(F)[F-]
• 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: 12.46473 ± 0.00013 Å
• b: 12.98315 ± 0.00016 Å
• c: 13.42014 ± 0.00013 Å
• α: 90°
• β: 106.765 ± 0.0011°
• γ: 90°
• Cell volume: 2079.49 ± 0.04 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No