Information card for entry 7243821

Structure parameters

• Formula: C18 H18 Br4 I2 N4 O2
• Calculated formula: C18 H18 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: 7.057 ± 0.0004 Å
• b: 12.6851 ± 0.0006 Å
• c: 14.8883 ± 0.0009 Å
• α: 80.126 ± 0.004°
• β: 77.986 ± 0.005°
• γ: 76.607 ± 0.005°
• Cell volume: 1257.45 ± 0.12 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No