Information card for entry 1549053

Structure parameters

• Formula: C38 H48.7 N4 O11.35
• Calculated formula: C38 H48 N4 O11.348
• SMILES: O(c1cc2c([nH]cc2CC[NH3+])cc1)Cc1ccccc1.O[C@H]([C@@H](O)C(=O)[O-])C(=O)[O-].O(c1cc2c([nH]cc2CC[NH3+])cc1)Cc1ccccc1.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: 8.81 ± 0.0001 Å
• b: 9.7133 ± 0.0002 Å
• c: 21.7147 ± 0.0004 Å
• α: 90°
• β: 100.169 ± 0.0016°
• γ: 90°
• Cell volume: 1829.03 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No