Information card for entry 7050534

Structure parameters

• Formula: C25 H36 Cl Cu2 N5 O9 S
• Calculated formula: C25 H36 Cl Cu2 N5 O9 S
• SMILES: [Cu]12([OH2])([O]3[Cu]45(Oc6c(OC)cccc6C=[N]5CC[N]4(C)C)[O](c4cccc(c34)C=[N]2CC[N]1(C)C)C)N=C=S.Cl(=O)(=O)(=O)[O-]
• Title of publication: First report of singly phenoxo-bridged copper(ii) dimeric complexes: synthesis, crystal structure and low-temperature magnetic behaviour studyElectronic supplementary information (ESI) available: structural data for compounds 1, 3, 2. See http://www.rsc.org/suppdata/nj/b3/b300217a/
• Authors of publication: Choudhury, Chirantan Roy; Dey, Subrata Kumar; Karmakar, Ruma; Wu, Chuan-De; Lu, Can-Zhong; El Fallah, M. Salah; Mitra, Samiran
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1360
• a: 16.6049 ± 0.0003 Å
• b: 13.7745 ± 0.0003 Å
• c: 13.7888 ± 0.0004 Å
• α: 90°
• β: 102.184 ± 0.001°
• γ: 90°
• Cell volume: 3082.79 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No