Information card for entry 1549048

Structure parameters

• Formula: C22 H32 N2 O6
• Calculated formula: C22 H32 N2 O6
• SMILES: O[C@H]([C@H]([NH2+]C)C)c1ccccc1.[O-]C(=O)C(=O)[O-].O[C@H]([C@H]([NH2+]C)C)c1ccccc1
• 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: 13.5545 ± 0.0002 Å
• b: 5.84781 ± 0.00007 Å
• c: 14.1657 ± 0.0002 Å
• α: 90°
• β: 110.071 ± 0.002°
• γ: 90°
• Cell volume: 1054.64 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No