Information card for entry 4350152

Structure parameters

• Formula: C58 H62 B Cl12 Cu N9 P S3
• Calculated formula: C57 H61 B Cl9 Cu N9 P S3
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C12N([BH]3N4C(N(C(C)=N4)c4c(cc(cc4C)C)C)=[S][Cu]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([S]=2)[S]=C2N3N=C(C)N2c2c(cc(cc2C)C)C)N=C(C)N1c1c(cc(cc1C)C)C
• 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: 12.328 ± 0.001 Å
• b: 12.901 ± 0.001 Å
• c: 24.666 ± 0.002 Å
• α: 77.466 ± 0.001°
• β: 79.834 ± 0.001°
• γ: 75.178 ± 0.001°
• Cell volume: 3671.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No