Information card for entry 1549058

Structure parameters

• Formula: C11 H16 N2 O S
• Calculated formula: C11 H16 N2 O S
• SMILES: [C@@H]([C@@H](C)[NH2+]C)(c1ccccc1)O.C(#N)[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: 6.09862 ± 0.00006 Å
• b: 7.52704 ± 0.00009 Å
• c: 27.3811 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.92 ± 0.02 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0267
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No