Information card for entry 7043690

Structure parameters

• Common name: [Tc(Me5Ph)(PhBr)]Cl
• Formula: C17 H21 Br Cl Tc
• Calculated formula: C17 H21 Br Cl Tc
• SMILES: [Tc]123456789%10([cH]%11[c]1([cH]2[cH]3[cH]9[cH]5%11)Br)[cH]1[c]7([c]%10([c]6([c]4([c]81C)C)C)C)C.[Cl-]
• Title of publication: Structure and Reactivities of Rhenium and Technetium bis-Arene Sandwich Complexes [M(η6-arene)2]+
• Authors of publication: Alberto, Roger; Meola, Giuseppe; Braband, Henrik; Jordi, Sara; Fox, Thomas; Blacque, Oliver; Spingler, Bernhard
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 7.0418 ± 0.0004 Å
• b: 9.2033 ± 0.0005 Å
• c: 12.4028 ± 0.0007 Å
• α: 87.599 ± 0.005°
• β: 86.191 ± 0.005°
• γ: 85.98 ± 0.004°
• Cell volume: 799.49 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No