Information card for entry 7243825

Structure parameters

• Formula: C20 H30 Br4 I2 N4 O2
• Calculated formula: C20 H32 Br4 I2 N4 O2
• 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: 13.9401 ± 0.0002 Å
• b: 13.8771 ± 0.0002 Å
• c: 7.6055 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.27 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No