Information card for entry 7206366

Structure parameters

• Formula: C22 H36 Br5 Cu3 N4 O4
• Calculated formula: C22 H36 Br5 Cu3 N4 O4
• SMILES: c12ccc(cc1C[NH]1CC[N](C)(C)[Cu]341[O]2[Cu]12([NH](Cc5c(ccc(c5)Br)[O]32)CC[N]1(C)C)[Br][Cu]([Br]4)Br)Br.O.O
• Title of publication: Two unusual mixed-valent trinuclear CuII2CuI complexes containing copper(i) tribromide dianion as bridging ligand: Identification of an unprecedented doubly hydrogen-bonded water dimer
• Authors of publication: Biswas, Apurba; Saha, Rajat; Ghosh, Ashutosh
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5342
• a: 22.979 ± 0.01 Å
• b: 10.157 ± 0.004 Å
• c: 15.902 ± 0.007 Å
• α: 90°
• β: 118.944 ± 0.004°
• γ: 90°
• Cell volume: 3248 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No