Information card for entry 4072404

Structure parameters

• Common name: compound 3b (L-425-6, 850 mp)
• Formula: C25 H40 B Ir N6 O2
• Calculated formula: C25 H40 B Ir N6 O2
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)O[C@@H]([C@@H](C=3OCCC)CC4)CC.[Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)O[C@H]([C@H](C=3OCCC)CC4)CC
• Title of publication: Generation of Metallacyclic Structures from the Reactions of Vinyl Ethers with a TpMe2IrIIICompound
• Authors of publication: Paneque, Margarita; Poveda, Manuel L.; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6353
• a: 8.0223 ± 0.0004 Å
• b: 13.1372 ± 0.0006 Å
• c: 13.2581 ± 0.0006 Å
• α: 97.23 ± 0.001°
• β: 94.549 ± 0.001°
• γ: 96.359 ± 0.001°
• Cell volume: 1371.46 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No