Information card for entry 7101405

Structure parameters

• Common name: compound 5, IrCl(TpMs)(=CH-pzMs)
• Formula: C49 H53 B Cl Ir N8
• Calculated formula: C49 H53 B Cl Ir N8
• SMILES: [Ir]123(Cl)([n]4n([BH](n5[n]1c(cc5)c1c(cc(cc1C)C)C)n1[n]2c(cc1)c1c(cc(cc1C3)C)C)ccc4c1c(cc(cc1C)C)C)=Cn1nc(cc1)c1c(cc(cc1C)C)C
• Title of publication: Unusual Fragmentation of CH2Cl2 by an Ir(III) Centre Bonded to a Doubly Metalated TpMs Ligand (TpMs = Hydrotris(3-mesitylpyrazol-1-yl)borate)
• Authors of publication: Jorge A. Lopez; Kurt Mereiter; Margarita Paneque; Manuel L. Poveda; Oracio Serrano; Swiatoslaw Trofimenko; Ernesto Carmona
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 37
• a: 22.4579 ± 0.0006 Å
• b: 22.4579 ± 0.0006 Å
• c: 35.6656 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17988.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No