Information card for entry 1549063

Structure parameters

• Formula: C19 H23 Cl I N5 O
• Calculated formula: C19 H23 Cl I N5 O
• SMILES: c1(=O)n(CCC[NH+]2CCN(CC2)c2cc(ccc2)Cl)nc2ccccn12.[I-]
• 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: 12.9279 ± 0.0002 Å
• b: 12.5457 ± 0.00015 Å
• c: 13.139 ± 0.00015 Å
• α: 90°
• β: 109.843 ± 0.0012°
• γ: 90°
• Cell volume: 2004.48 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No