Information card for entry 7023863

Structure parameters

• Chemical name: (N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-hexamethylenecarbothioamide) benzamidineto)(isothiocyanato)(dimethylsufoxide)oxorhenium(V)
• Formula: C22 H33 N6 O2 Re S4
• Calculated formula: C22 H33 N6 O2 Re S4
• SMILES: [S]1=C(N=C(N2N=C(S[Re]12(N=C=S)(=O)[O]=S(C)C)N1CCCCCC1)c1ccccc1)N(CC)CC
• Title of publication: Rhenium mixed-ligand complexes with S,N,S-tridentate thiosemicarbazone/thiosemicarbazide ligands.
• Authors of publication: Maia, Pedro I da S; Nguyen, Hung Huy; Hagenbach, Adelheid; Bergemann, Silke; Gust, Ronald; Deflon, Victor M.; Abram, Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 5111 - 5121
• a: 8.551 ± 0.001 Å
• b: 14.471 ± 0.001 Å
• c: 24.043 ± 0.002 Å
• α: 76.67 ± 0.01°
• β: 83.92 ± 0.01°
• γ: 89.56 ± 0.01°
• Cell volume: 2878.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No