Information card for entry 1549059

Structure parameters

• Formula: C42 H46 N4 O16 Sb2
• Calculated formula: C42 H46 N4 O16 Sb2
• SMILES: [Sb]123OC(=O)[C@H](O1)[C@H]1O[Sb]4(OC(=O)[C@H](O4)[C@@H](O3)C(=O)O2)OC1=O.O(c1ccc2[nH]cc(CC[NH3+])c2c1)Cc1ccccc1.O.O(c1ccc2[nH]cc(CC[NH3+])c2c1)Cc1ccccc1.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: 22.3684 ± 0.0007 Å
• b: 8.4156 ± 0.0001 Å
• c: 15.6852 ± 0.0004 Å
• α: 90°
• β: 130.585 ± 0.005°
• γ: 90°
• Cell volume: 2242.36 ± 0.19 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9417
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No