Information card for entry 7718185

Structure parameters

• Formula: C21 H11 Br1.35 Cl4.66 Cu N3 O2
• Calculated formula: C21 H11 Br1.345 Cl4.655 Cu N3 O2
• Title of publication: Charge transfer between metal-bound halide and quinone through a π-hole interaction leads to bulk conductivity
• Authors of publication: Molčanov, Lidija; Krawczuk, Anna; Pavic, Luka -; Juric, Marijana; Androš Dubraja, Lidija; Molcanov, Kresimir
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 9.7933 ± 0.0003 Å
• b: 21.5537 ± 0.0006 Å
• c: 11.6287 ± 0.0004 Å
• α: 90°
• β: 108.617 ± 0.004°
• γ: 90°
• Cell volume: 2326.17 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No