Information card for entry 7023864

Structure parameters

• Common name: [{ReN(L1d)}2(O)]
• Chemical name: mu-(oxo)bis[(N-(N'',N''-diethylaminothiocarbonyl)-N'(N''', N'''-hexamethylenecarbothioamide)benzamidineto)nitridorhenium(V)]
• Formula: C40 H60 Cl4 N12 O Re2 S4
• Calculated formula: C40 H60 Cl4 N12 O Re2 S4
• SMILES: C1(N[N]2[Re](#N)([S]=1)(O[Re]13([N](=C(N=C(N(CC)CC)S1)c1ccccc1)NC(N1CCCCCC1)=[S]3)#N)SC(=NC=2c1ccccc1)N(CC)CC)N1CCCCCC1.ClCCl.ClCCl
• 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: 8.25 ± 0.001 Å
• b: 12.778 ± 0.002 Å
• c: 13.083 ± 0.002 Å
• α: 81.51 ± 0.01°
• β: 74.67 ± 0.01°
• γ: 78.56 ± 0.01°
• Cell volume: 1297.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No