Information card for entry 7108104

Structure parameters

• Formula: C16 H21 Ir
• Calculated formula: C16 H21 Ir
• SMILES: [Ir]1234567([CH]8=[CH]1[CH]2=[CH]3C=C8)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Ring opening metathesis polymerization of an eta ^4^-benzene complex: a direct synthesis of a polyacetylene with a regular pattern of pi bound metal fragments
• Authors of publication: Paul D. Zeits; Tobias Fiedler; John A. Gladysz
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7925
• a: 8.371 ± 0.003 Å
• b: 11.414 ± 0.004 Å
• c: 14.76 ± 0.005 Å
• α: 87.652 ± 0.004°
• β: 88.522 ± 0.004°
• γ: 79.837 ± 0.004°
• Cell volume: 1386.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No