Information card for entry 4350154

Structure parameters

• Formula: C28 H53 B Cl6 Cu N11 S4
• Calculated formula: C38 H49 B Cl2 Cu N11 S4
• SMILES: [Cu]1([S]=C(N)N)[S]=C2N(N=C(N2c2c(cc(cc2C)C)C)C)[BH](N2N=C(N(C2=S)c2c(cc(cc2C)C)C)C)N2N=C(N(c3c(C)cc(C)cc3C)C2=[S]1)C.ClCCl
• Title of publication: Cu(I) dinuclear complexes with tripodal ligands vs monodentate donors: triphenylphosphine, thiourea, and pyridine. A 1H NMR titration study.
• Authors of publication: Gennari, Marcello; Lanfranchi, Maurizio; Marchiò, Luciano; Pellinghelli, Maria Angela; Tegoni, Matteo; Cammi, Roberto
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3456 - 3466
• a: 19.682 ± 0.008 Å
• b: 17.139 ± 0.008 Å
• c: 32.789 ± 0.009 Å
• α: 90°
• β: 97.26 ± 0.02°
• γ: 90°
• Cell volume: 10972 ± 7 ų
• Cell temperature: 245 ± 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 all reflections: 0.1973
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No