Information card for entry 7023862

Structure parameters

• Common name: [ReO(HAztsc)(SCN)2]
• Chemical name: (N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-hexamethylene-carbothioamide)benzamidineto)(diisothiocyanate)oxorhenium(V)
• Formula: C21 H28 N7 O Re S4
• Calculated formula: C21 H28 N7 O Re S4
• SMILES: [Re]12([S]=C(NN2C(=NC(=[S]1)N(CC)CC)c1ccccc1)N1CCCCCC1)(=O)(N=C=S)N=C=S
• 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: 14.2273 ± 0.0015 Å
• b: 12.9103 ± 0.0009 Å
• c: 14.6062 ± 0.0018 Å
• α: 90°
• β: 93.981 ± 0.001°
• γ: 90°
• Cell volume: 2676.4 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1677
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No