Information card for entry 7011564

Structure parameters

• Formula: C53 H42 Cl N4 O2 P2 Re S
• Calculated formula: C53 H42 Cl N4 O2 P2 Re S
• SMILES: [Re]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=Nc2scc[n]12)c1ccccc1)N=NC(=O)c1ccccc1
• Title of publication: Synthesis, characterization, properties and structures of rhenium-(ii), -(iii), and -(v) complexes containing amino acids conjugated with a 2-aminothiazole ligand
• Authors of publication: Lazzaro, Antonio; Vertuani, Gianni; Bergamini, Paola; Mantovani, Nicoletta; Marchi, Andrea; Marvelli, Lorenza; Rossi, Roberto; Bertolasi, Valerio; Ferretti, Valeria
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 2843
• a: 20.8074 ± 0.0006 Å
• b: 9.9213 ± 0.0002 Å
• c: 23.4766 ± 0.0008 Å
• α: 90°
• β: 108.775 ± 0.0011°
• γ: 90°
• Cell volume: 4588.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0961
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No