Information card for entry 7101404

Structure parameters

• Common name: compound 3, Ir(k3,k2-TpMs)(MeCN).solv
• Formula: C38 H41 B Ir N7
• Calculated formula: C38 H41 B Ir N7
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6)c1c(cc(cc1C)C)C2)n1[n]3c(cc1)c1c(cc(cc1C)C)C4)ccc5c1c(cc(cc1C)C)C)[N]#CC
• 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: 14.3166 ± 0.0013 Å
• b: 13.5819 ± 0.0012 Å
• c: 19.9953 ± 0.0018 Å
• α: 90°
• β: 106.611 ± 0.002°
• γ: 90°
• Cell volume: 3725.8 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0823
• 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