Information card for entry 1550444

Structure parameters

• Formula: C7 H15 I N2 O
• Calculated formula: C7 H15 I N2 O
• SMILES: N#CC[C@@H](O)C[N+](C)(C)C.[I-]
• Title of publication: Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
• Authors of publication: Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 145 - 151
• a: 7.585 ± 0.0001 Å
• b: 10.8242 ± 0.0002 Å
• c: 13.0468 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1071.16 ± 0.03 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0138
• Residual factor for significantly intense reflections: 0.0133
• Weighted residual factors for all reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections included in the refinement: 0.0296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No