Information card for entry 4500880

Structure parameters

• Formula: C26 H18 Cu N4 O2 S2
• Calculated formula: C26 H18 Cu N4 O2 S2
• SMILES: C1(=[O][Cu]2([n]3ccccc3C(=[O]2)c2ccccc2)([n]2ccccc12)(N=C=S)N=C=S)c1ccccc1
• Title of publication: Thiocyanate and Dicyanamide Anion Controlled Nuclearity in Mn, Co, Ni, Cu, and Zn Metal Complexes with Hemilabile Ligand 2-Benzoylpyridine
• Authors of publication: Ghosh, Totan; Chattopadhyay, Tanmay; Das, Sudhanshu; Mondal, Sandip; Suresh, Eringathodi; Zangrando, Ennio; Das, Debasis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 3198
• a: 8.999 ± 0.002 Å
• b: 10.75 ± 0.003 Å
• c: 13.169 ± 0.003 Å
• α: 90°
• β: 90.178 ± 0.004°
• γ: 90°
• Cell volume: 1274 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No