Information card for entry 1543603

Structure parameters

• Formula: C8 H14 Cl2 I2 N2 O2
• Calculated formula: C8 H14 Cl2 I2 N2 O2
• SMILES: C1N(C(C)=O)CCN(C1)C(C)=O.ICl.ICl
• 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: 5.6207 ± 0.001 Å
• b: 6.9699 ± 0.0012 Å
• c: 10.1484 ± 0.0017 Å
• α: 94.689 ± 0.003°
• β: 105.261 ± 0.003°
• γ: 106.876 ± 0.003°
• Cell volume: 361.61 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No