Information card for entry 1549050

Structure parameters

• Formula: C34 H42 N4 O8 S
• Calculated formula: C34 H42 N4 O8 S
• SMILES: [NH3+]CCc1c[nH]c2c1cc(cc2)OCc1ccccc1.[NH3+]CCc1c[nH]c2c1cc(cc2)OCc1ccccc1.S(=O)(=O)([O-])[O-].O.O
• 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: 8.6454 ± 0.0001 Å
• b: 9.463 ± 0.0001 Å
• c: 20.0392 ± 0.0002 Å
• α: 90°
• β: 96.753 ± 0.0009°
• γ: 90°
• Cell volume: 1628.06 ± 0.03 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No