Information card for entry 4310348

Structure parameters

• Formula: C48 H22 Cl6 Cu3 N6 O12
• Calculated formula: C48 H22 Cl6 Cu3 N6 O12
• SMILES: c12c(O[Cu]34([n]5ccccc5c5[n]3c(ccc5)c3[n]4cccc3)O1)c(c1c(c2Cl)O[Cu]23([n]4ccccc4c4[n]2c(ccc4)c2[n]3cccc2)O1)Cl.[Cu]12(OC3=C(C(=O)C(=O)C(=C3O1)Cl)Cl)OC1=C(C(=O)C(=O)C(=C1O2)Cl)Cl
• Title of publication: Module-Based Assembly of Copper(II) Chloranilate Compounds: Syntheses, Crystal Structures, and Magnetic Properties of {[Cu2(CA)(terpy)2][Cu(CA)2]}n and {[Cu2(CA)(terpy)2(dmso)2][Cu(CA)2(dmso)2](EtOH)}n (H2CA = Chloranilic Acid, terpy = 2,2':6',2''-Terpyridine, dmso = Dimethyl Sulfoxide)
• Authors of publication: Mitsuhiro Kawahara; Md. Khayrul Kabir; Koichi Yamada; Keiichi Adachi; Hitoshi Kumagai; Yasuo Narumi; Koichi Kindo; Susumu Kitagawa; Satoshi Kawata
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 92 - 100
• a: 9.168 ± 0.009 Å
• b: 10.344 ± 0.01 Å
• c: 13.087 ± 0.005 Å
• α: 91.34 ± 0.06°
• β: 96.76 ± 0.06°
• γ: 111.68 ± 0.06°
• Cell volume: 1142.3 ± 1.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.2292
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No