Information card for entry 1552727

Structure parameters

• Formula: C13 H8 Cl I2 N O
• Calculated formula: C13 H8 Cl I2 N O
• Title of publication: Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
• Authors of publication: Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 32
• Pages of publication: 7113 - 7123
• a: 10.2279 ± 0.0011 Å
• b: 12.2184 ± 0.0012 Å
• c: 12.5067 ± 0.0013 Å
• α: 112.438 ± 0.003°
• β: 101.82 ± 0.004°
• γ: 98.066 ± 0.004°
• Cell volume: 1372.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No