Information card for entry 4316063

Structure parameters

• Formula: C6 H18 Cl2 P2 Tc
• Calculated formula: C6 H18 Cl2 P2 Tc1.0089
• Title of publication: Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal-Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes
• Authors of publication: Frederic Poineau; Paul M. Forster; Tanya K. Todorova; Laura Gagliardi; Alfred P. Sattelberger; Kenneth R. Czerwinski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6646 - 6654
• a: 17.9995 ± 0.0009 Å
• b: 9.1821 ± 0.0005 Å
• c: 17.009 ± 0.0009 Å
• α: 90°
• β: 115.453 ± 0.001°
• γ: 90°
• Cell volume: 2538.3 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0199
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No