Information card for entry 7001753

Structure parameters

• Formula: C22 H48 Br4 N O2 Tc
• Calculated formula: C22 H48 Br4 N O2 Tc
• Title of publication: Crystal structure of octabromoditechnetate(iii) and a multi-configurational quantum chemical study of the δ→δ* transition in quadruply bonded [M2X8]2− dimers (M = Tc, Re; X = Cl, Br)
• Authors of publication: Poineau, Frederic; Gagliardi, Laura; Forster, Paul M.; Sattelberger, Alfred P.; Czerwinski, Kenneth R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 30
• Pages of publication: 5954 - 5959
• a: 13.8959 ± 0.0008 Å
• b: 15.2597 ± 0.0009 Å
• c: 15.5741 ± 0.0009 Å
• α: 90°
• β: 109.107 ± 0.001°
• γ: 90°
• Cell volume: 3120.5 ± 0.3 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No