Information card for entry 7711149

Structure parameters

• Formula: C14 H21 I N2 O3
• Calculated formula: C14 H21 I N2 O3
• SMILES: [I](OC(=O)C(C)(C)C)[n]1ccc(N2CCOCC2)cc1
• Title of publication: Carbonyl Hypoiodites from Pivalic and Trimesic Acid and their Silver(I) Intermediates
• Authors of publication: Ward, Jas S.; Martõnova, Jevgenija; Wilson, Laura M. E.; Kramer, Eric; Aav, Riina; Rissanen, Kari
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.6593 ± 0.0003 Å
• b: 12.9198 ± 0.0004 Å
• c: 13.3925 ± 0.0005 Å
• α: 83.712 ± 0.003°
• β: 71.291 ± 0.003°
• γ: 65.959 ± 0.003°
• Cell volume: 1594.89 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No