Information card for entry 1549062

Structure parameters

• Formula: C36 H38 N4 O8
• Calculated formula: C36 H38 N4 O8
• SMILES: O(c1ccc2[nH]cc(CC[NH3+])c2c1)Cc1ccccc1.O=C([O-])C(=O)[O-].O.O.O(Cc1ccccc1)c1cc2c(CC[NH3+])c[nH]c2cc1
• 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: 9.0081 ± 0.0001 Å
• b: 9.3218 ± 0.0001 Å
• c: 19.4957 ± 0.0002 Å
• α: 90°
• β: 95.351 ± 0.0009°
• γ: 90°
• Cell volume: 1629.95 ± 0.03 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0356
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9838
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No