Information card for entry 1550441

Structure parameters

• Formula: C7 H15 I N2 O
• Calculated formula: C7 H15 I N2 O
• 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: 13.4725 ± 0.0002 Å
• b: 9.8551 ± 0.0001 Å
• c: 32.7259 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4345.11 ± 0.09 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0124
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No