Information card for entry 7243822

Structure parameters

• Formula: C18 H16 Br4 Cl0 I2 N2 O2
• Calculated formula: C18 H16 Br4 I2 N2 O2
• SMILES: [I-].[I-].BrC1=C(Br)C(=O)C(=C(Br)C1=O)Br.[n+]1(ccccc1)C.[n+]1(ccccc1)C
• 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: 15.4807 ± 0.0005 Å
• b: 9.1376 ± 0.0004 Å
• c: 17.3524 ± 0.0005 Å
• α: 90°
• β: 91.217 ± 0.003°
• γ: 90°
• Cell volume: 2454.06 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No