Information card for entry 2225712

Structure parameters

• Chemical name: Dibromoido(4'-phenyl-2,2':6',2''-terpyridyl)copper(II) monohydrate
• Formula: C21 H16 Br2 Cu N3 O0.5
• Calculated formula: C21 H16 Br2 Cu N3 O0.5
• SMILES: [Cu]12(Br)(Br)[n]3ccccc3c3[n]1c(cc(c3)c1ccccc1)c1[n]2cccc1.O
• Title of publication: Dibromido(4'-phenyl-2,2':6',2''-terpyridyl)copper(II) hemihydrate
• Authors of publication: Ma, Zhen; Bi, Chunyan; Ran, Guangyou; Wu, Zhang; Liu, Baoqing; Hu, Miao; Xing, Yanpeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m465
• a: 10.1369 ± 0.0016 Å
• b: 10.8131 ± 0.0017 Å
• c: 18.688 ± 0.003 Å
• α: 73.629 ± 0.003°
• β: 77.088 ± 0.004°
• γ: 87.567 ± 0.005°
• Cell volume: 1915.2 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes