Information card for entry 7718183

Structure parameters

• Formula: C21 H11 Br5 Cl Cu N3 O2
• Calculated formula: C21 H11 Br5 Cl Cu N3 O2
• Title of publication: Charge transfer between a metal-bound halide and a quinone through π-hole interactions leads to bulk conductivity.
• Authors of publication: Molčanov, Lidija; Krawczuk, Anna; Pavić, Luka; Jurić, Marijana; Androš Dubraja, Lidija; Molčanov, Krešimir
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 5796 - 5804
• a: 9.9379 ± 0.0001 Å
• b: 21.8375 ± 0.0002 Å
• c: 11.5806 ± 0.0001 Å
• α: 90°
• β: 108.201 ± 0.001°
• γ: 90°
• Cell volume: 2387.46 ± 0.04 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: 0.0492
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No