Information card for entry 2212619

Structure parameters

• Chemical name: Tetraphenylphosphonium [2-(mercaptomethylcarbonylamino)-N-(2-methylaminophenyl)ethanamido(4-)- κ^4^S,N,N',N'']oxorhenate(V)
• Formula: C35 H31 N3 O3 P Re S
• Calculated formula: C35 H31 N3 O3 P Re S
• SMILES: [Re]123(=O)N(C)c4c(N1C(=O)CN2C(=O)CS3)cccc4.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tetraphenylphosphonium [2-(mercaptomethylcarbonylamino)-<i>N</i>-(2-methylaminophenyl)ethanamido(4{-})-κ^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>N</i>'']oxorhenate(V)
• Authors of publication: Le Gal, Julien; Benoist, Éric; Gressier, Marie; Bélanger-Gariépy, Francine; Beauchamp, André L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m868 - m869
• a: 13.7077 ± 0.0002 Å
• b: 12.5262 ± 0.0002 Å
• c: 19.4526 ± 0.0003 Å
• α: 90°
• β: 109.7 ± 0.001°
• γ: 90°
• Cell volume: 3144.62 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes