Information card for entry 7243823

Structure parameters

• Formula: C15 H14 Br2 Cl2 I2 N2 O
• Calculated formula: C15 H14 Br2 Cl2 I2 N2 O
• Title of publication: Novel co-crystals with π-hole interactions between iodide anions and quinoid rings involving charge transfer
• Authors of publication: Milašinović, Valentina; Molčanov, Krešimir
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 46
• Pages of publication: 8209 - 8214
• a: 10.9816 ± 0.0002 Å
• b: 15.6952 ± 0.0002 Å
• c: 13.8514 ± 0.0002 Å
• α: 90°
• β: 110.729 ± 0.002°
• γ: 90°
• Cell volume: 2232.86 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No