Information card for entry 1549049

Structure parameters

• Formula: C14 H18 F18 K N3 P2 S
• Calculated formula: C14 H18 F18 K N3 P2 S
• SMILES: [K+].S=C(NCC[N+](C)(C)C)Nc1cc(cc(C(F)(F)F)c1)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A high throughput screening method for the nano-crystallization of salts of organic cations.
• Authors of publication: Nievergelt, Philipp P.; Babor, Martin; Čejka, Jan; Spingler, Bernhard
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3716 - 3722
• a: 24.3732 ± 0.0002 Å
• b: 10.4084 ± 0.0001 Å
• c: 9.9932 ± 0.0001 Å
• α: 90°
• β: 93.1701 ± 0.0009°
• γ: 90°
• Cell volume: 2531.26 ± 0.04 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0496
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0134
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No