Information card for entry 7022889

Structure parameters

• Formula: C16 H22 N O3
• Calculated formula: C16 H22 N O3
• SMILES: c1ccccc1C(=O)OC1CC(C)(C)[N](C(C)(C)C1)=O
• Title of publication: Anionic 3D cage networks self-assembled by iodine and V-shaped pentaiodides using dimeric oxoammonium cations produced in situ as templates.
• Authors of publication: Pang, Xue; Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8788 - 8795
• a: 6.1278 ± 0.0004 Å
• b: 21.8261 ± 0.0013 Å
• c: 23.286 ± 0.0013 Å
• α: 90°
• β: 93.091 ± 0.001°
• γ: 90°
• Cell volume: 3109.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No