Information card for entry 4118025

Structure parameters

• Common name: [TcN(HLPh)2Ph2]
• Chemical name: Bis(1,3,4-Triphenyl-1,2,4-triazol-5-yliden)nitridodiphenyl- technetium(V) benzene solvate
• Formula: C58 H46 N7 Tc
• Calculated formula: C58 H46 N7 Tc
• SMILES: c1(ccccc1)[Tc](=C1N(c2ccccc2)N=C(c2ccccc2)N1c1ccccc1)(c1ccccc1)(#N)=C1N(c2ccccc2)N=C(c2ccccc2)N1c1ccccc1.c1ccccc1
• Title of publication: Aryl and NHC Compounds of Technetium and Rhenium
• Authors of publication: Elisabeth Oehlke; Shushu Kong; Pawel Arciszewski; Swantje Wiebalck; Ulrich Abram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9118 - 9121
• a: 18.331 ± 0.002 Å
• b: 9.233 ± 0.002 Å
• c: 27.035 ± 0.002 Å
• α: 90°
• β: 99.5 ± 0.01°
• γ: 90°
• Cell volume: 4512.9 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No