Information card for entry 4303276

Structure parameters

• Common name: [ReNPPh3(PhC(NNCSNC6H12)NCSNEt2)]
• Chemical name: N-(N',N'-Diethylaminothiocarbonyl)-N''-(N-1-Hexamethyleneimine carbothioamide)benzamidinato(triphenylphosphine)nitridorhenium(V)
• Formula: C37 H42 N6 P Re S2
• Calculated formula: C37 H42 N6 P Re S2
• SMILES: [Re]12(#N)(SC(=NC(=[N]1N=C(S2)N1CCCCCC1)c1ccccc1)N(CC)CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structural Characterization, and Biological Evaluation of Oxorhenium(V) Complexes with a Novel Type of Thiosemicarbazones Derived from N-[N',N'-Dialkylamino(thiocarbonyl)]benzimidoyl Chlorides
• Authors of publication: Hung Huy Nguyen; Jesudas J. Jegathesh; Pedro I. da S. Maia; Victor M. Deflon; Ronald Gust; Silke Bergemann; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9356 - 9364
• a: 14.763 ± 0.001 Å
• b: 25.552 ± 0.001 Å
• c: 20.082 ± 0.001 Å
• α: 90°
• β: 107.04 ± 0.01°
• γ: 90°
• Cell volume: 7242.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No