Information card for entry 1549054

Structure parameters

• Formula: C18 H19 N3 O S
• Calculated formula: C18 H19 N3 O S
• SMILES: [NH3+]CCc1c[nH]c2c1cc(cc2)OCc1ccccc1.N#C[S-]
• 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: 19.8981 ± 0.0007 Å
• b: 8.0213 ± 0.0002 Å
• c: 10.8806 ± 0.0003 Å
• α: 90°
• β: 100.435 ± 0.003°
• γ: 90°
• Cell volume: 1707.92 ± 0.09 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No