Information card for entry 4303277

Structure parameters

• Common name: Pyrotsc-Et2bzm
• Chemical name: N-(N',N'- Diethylaminothiocarbonyl)-N''- (N-1-Pyrrolidinecarbothioamide)benzamidine
• Formula: C17 H25 N5 S2
• Calculated formula: C17 H25 N5 S2
• SMILES: S=C(N/C(=N\NC(=S)N1CCCC1)c1ccccc1)N(CC)CC
• 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: 15.27 ± 0.01 Å
• b: 13.408 ± 0.004 Å
• c: 18.94 ± 0.01 Å
• α: 90°
• β: 99.55 ± 0.07°
• γ: 90°
• Cell volume: 3824 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1546
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No