Information card for entry 1549045

Structure parameters

• Formula: C40 H66 Cl2 N10 O16
• Calculated formula: C40 H66 Cl2 N10 O16
• SMILES: Clc1cc(N2CC[NH+](CCCN3N=c4n(C3=O)cccc4)CC2)ccc1.Clc1cc(N2CC[NH+](CCCN3N=c4n(C3=O)cccc4)CC2)ccc1.[O-]C(=O)C(=O)[O-].O.O.O.O.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: 15.1489 ± 0.0004 Å
• b: 13.2904 ± 0.0004 Å
• c: 24.594 ± 0.0008 Å
• α: 90°
• β: 97.293 ± 0.003°
• γ: 90°
• Cell volume: 4911.6 ± 0.3 ų
• Cell temperature: 159.95 ± 0.1 K
• Ambient diffraction temperature: 159.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No