Information card for entry 2018033

Structure parameters

• Chemical name: [4'-(4-bromophenyl)-2,2':6',2''- terpyridine]chlorido(trifluoromethanesulfonato)copper(II)
• Formula: C22 H14 Br Cl Cu F3 N3 O3 S
• Calculated formula: C22 H14 Br Cl Cu F3 N3 O3 S
• SMILES: [Cu]12(Cl)([n]3ccccc3c3[n]1c(cc(c3)c1ccc(Br)cc1)c1[n]2cccc1)OS(=O)(=O)C(F)(F)F
• Title of publication: Supramolecular interactions in a copper(II) 4'-(4-bromophenyl)-2,2':6',2''-terpyridine complex
• Authors of publication: Chenneberg, Ludwig; Ferreira, Janaina G.; Hanan, Garry S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m81 - m84
• a: 7.7841 ± 0.0002 Å
• b: 16.3043 ± 0.0004 Å
• c: 18.2533 ± 0.0004 Å
• α: 90°
• β: 93.884 ± 0.001°
• γ: 90°
• Cell volume: 2311.28 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes