Information card for entry 7023860

Structure parameters

• Common name: [ReO(Aztsc)(SCN)]
• Chemical name: (N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-hexamethylenecarbo thioamide)benzamidineto)(isothiocyanate)oxorhenium(V)
• Formula: C20 H27 N6 O Re S3
• Calculated formula: C20 H27 N6 O Re S3
• SMILES: [Re]12(SC(=NC(=[N]2N=C(S1)N1CCCCCC1)c1ccccc1)N(CC)CC)(=O)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: 9.336 ± 0.005 Å
• b: 11.117 ± 0.005 Å
• c: 11.842 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.937 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1197.9 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No