Information card for entry 7025766

Structure parameters

• Formula: C21 H32 Cl Ir N2 O2
• Calculated formula: C21 H32 Cl Ir N2 O2
• SMILES: [Ir](Cl)(=C1N(C=CN1C1CCCCCCC1)C1CCCCCCC1)(C#[O])C#[O]
• Title of publication: Flexible cycloalkyl-substituted N-heterocyclic carbenes.
• Authors of publication: Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3923 - 3930
• a: 17.878 ± 0.006 Å
• b: 19.052 ± 0.006 Å
• c: 13.392 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4561 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No