Information card for entry 7061957

Structure parameters

• Formula: C17 H23 I N2
• Calculated formula: C17 H23 I N2
• Title of publication: Dialkylamino and trialkylammonium groups in close proximity: intra- and intermolecular ways of formation, structural consequences, and properties. A case of metal-free directed ortho alkylation
• Authors of publication: Kolupaeva, Ekaterina V.; Ozeryanskii, Valery A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 17140 - 17144
• a: 11.9603 ± 0.0001 Å
• b: 9.8889 ± 0.0001 Å
• c: 27.948 ± 0.0002 Å
• α: 90°
• β: 93.063 ± 0.001°
• γ: 90°
• Cell volume: 3300.81 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No