Information card for entry 7110772

Structure parameters

• Common name: Ir(κ^4^(N,N,N,C^Ph2^)-Tp^Ph^)(ethyl)(η^2^-ethene)
• Chemical name: (κ^4^(N,N',N'',C^Ph2^)-hydrogen tris(3-phenylpyrazol-1-yl)borato)- (κ^1^-ethyl)-(η^2^-ethene)-iridium
• Formula: C31 H30 B Ir N6
• Calculated formula: C31 H30 B Ir N6
• SMILES: [Ir]1234([n]5n(ccc5c5ccccc15)[BH](n1[n]2c(cc1)c1ccccc1)n1[n]3c(cc1)c1ccccc1)([CH2]=[CH2]4)CC
• Title of publication: Unprecedented pentadenticity of the HB(3-Phpz)3 (= TpPh) ligand
• Authors of publication: Slugovc, Christian; Carmona, Ernesto; Mereiter, Kurt; Trofimenko, Swiatoslaw
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 121
• a: 16.399 ± 0.005 Å
• b: 8.691 ± 0.003 Å
• c: 19.809 ± 0.005 Å
• α: 90°
• β: 91.77 ± 0.02°
• γ: 90°
• Cell volume: 2821.9 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No