Information card for entry 7023859

Structure parameters

• Common name: [ReO(mptsc)(SCN)]
• Chemical name: (N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-methylphenylcarbothioamide) benzamidineto)(isothiocyanate)oxorhenium(V)
• Formula: C21 H23 N6 O Re S3
• Calculated formula: C21 H23 N6 O Re S3
• SMILES: [Re]12(SC(=NN2C(=NC(=[S]1)N(CC)CC)c1ccccc1)N(c1ccccc1)C)(N=C=S)=O
• 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: 11.208 ± 0.0008 Å
• b: 14.1464 ± 0.001 Å
• c: 16.761 ± 0.001 Å
• α: 101.908 ± 0.005°
• β: 90.361 ± 0.006°
• γ: 111.658 ± 0.006°
• Cell volume: 2406.8 ± 0.3 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: 0.0912
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No