Information card for entry 1543604

Structure parameters

• Formula: C8 H14 I2 N2 O2
• Calculated formula: C8 H14 I2 N2 O2
• SMILES: C1N(CCN(C1)C(=O)C)C(=O)C.II
• Title of publication: Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides.
• Authors of publication: Suponitsky, Kyrill Yu; Burakov, N. I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 24
• Pages of publication: 4179 - 4190
• a: 21.369 ± 0.003 Å
• b: 5.6645 ± 0.0007 Å
• c: 11.478 ± 0.0014 Å
• α: 90°
• β: 119.78 ± 0.002°
• γ: 90°
• Cell volume: 1205.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No