Information card for entry 7023865

Structure parameters

• Common name: [ReO(L4)(Ph2btu)]
• Formula: C39 H42 N7 O2 Re S3
• Calculated formula: C39 H42 N7 O2 Re S3
• SMILES: [Re]123(SC(=NC(=[N]3N=C(S1)N1CCCCCC1)c1ccccc1)N(CC)CC)([S]=C(N=C(O2)c1ccccc1)N(c1ccccc1)c1ccccc1)=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: 8.2241 ± 0.0007 Å
• b: 11.7497 ± 0.0008 Å
• c: 20.5128 ± 0.0017 Å
• α: 93.909 ± 0.006°
• β: 99.602 ± 0.007°
• γ: 93.003 ± 0.006°
• Cell volume: 1945.7 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No