Information card for entry 4308263

Structure parameters

• Common name: TcClPPh3(PhCONCSNPh2)
• Chemical name: Bis(N-benzoyl-N',N-diphenylthioureato)chloro(triphenylphosphine)technetium(III) x MeOH
• Formula: C59 H49 Cl N4 O3 P S2 Tc
• Calculated formula: C59 H49 Cl N4 O3 P S2 Tc
• SMILES: [Tc]12(Cl)([S]=C(N=C(O1)c1ccccc1)N(c1ccccc1)c1ccccc1)([S]=C(N=C(O2)c1ccccc1)N(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CO
• Title of publication: Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
• Authors of publication: Nguyen Hung Huy; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5310 - 5319
• a: 12.729 ± 0.005 Å
• b: 13.286 ± 0.005 Å
• c: 17.181 ± 0.005 Å
• α: 73.34 ± 0.01°
• β: 80.07 ± 0.01°
• γ: 89.27 ± 0.01°
• Cell volume: 2739.9 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1619
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No