Information card for entry 7011618

Structure parameters

• Formula: C17 H10 B F7 I Ir N6 O
• Calculated formula: C17 H10 B F7 I Ir N6 O
• SMILES: [Ir]12(I)([n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3)(C#[O])C(F)(F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and structural studies of perfluoroalkyl-rhodium and iridium(iii) compounds containing tris(pyrazolyl)borate ligands
• Authors of publication: Bowden, Allen A.; Hughes, Russell P.; Lindner, Danielle C.; Incarvito, Christopher D.; Liable-Sands, Louise M.; Rheingold, Arnold L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3245
• a: 9.276 ± 0.002 Å
• b: 20.276 ± 0.002 Å
• c: 11.646 ± 0.001 Å
• α: 90°
• β: 92.58 ± 0.01°
• γ: 90°
• Cell volume: 2188.2 ± 0.6 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 8
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No