Information card for entry 4320948

Structure parameters

• Formula: C26 H32 N2 O2 P Re S
• Calculated formula: C26 H32 N2 O2 P Re S
• SMILES: [Re]123(SCCN2CC[N]1(CC)CC)([P](c1c(O3)cccc1)(c1ccccc1)c1ccccc1)=O
• Title of publication: Synthesis and Characterization of Six-Coordinate "3 + 2" Mixed-Ligand Oxorhenium Complexes with theo-Diphenylphosphinophenolato Ligand and Tridentate Coligands of Different N and S Donor Atom Combinations
• Authors of publication: Berthold Nock; Theodosia Maina; Francesco Tisato; Minas Papadopoulos; Catherine P. Raptopoulou; Aris Terzis; Efstratios Chiotellis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2178 - 2184
• a: 11.806 ± 0.002 Å
• b: 10.067 ± 0.002 Å
• c: 21.332 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2535.3 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.0795
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No