Information card for entry 2212501

Structure parameters

• Chemical name: Sodium [2-(mercaptomethylcarbonylamino)-N-(2-mercaptophenyl)ethanamide(4-)- κ^4^S,N,N',S']oxorhenate(V) monohydrate
• Formula: C10 H10 N2 Na O4 Re S2
• Calculated formula: C10 H10 N2 Na O4 Re S2
• SMILES: [Re]123(=O)Sc4c(N1C(=O)CN2C(=O)CS3)cccc4.[Na+].O
• Title of publication: Sodium [2-(mercaptomethylcarbonylamino)-<i>N</i>-(2-mercaptophenyl)ethanamide(4{-})-κ^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>']oxorhenate(V) monohydrate
• 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: m647 - m649
• a: 7.9488 ± 0.0001 Å
• b: 9.5623 ± 0.0001 Å
• c: 10.032 ± 0.0001 Å
• α: 103.111 ± 0.001°
• β: 111.146 ± 0.001°
• γ: 100.426 ± 0.001°
• Cell volume: 663.016 ± 0.015 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes