Information card for entry 7026229

Structure parameters

• Formula: C39 H40 Cl Ir N2 O2
• Calculated formula: C39 H40 Cl Ir N2 O2
• SMILES: C1(N(c2c(c3cccc4cccc2c34)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ir](C#[O])(C#[O])Cl
• Title of publication: Synthesis and coordination compounds of a bis(imino)acenaphthene (BIAN)-supported N-heterocyclic carbene.
• Authors of publication: Vasudevan, Kalyan V.; Butorac, Rachel R.; Abernethy, Colin D.; Cowley, Alan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7401 - 7408
• a: 12.468 ± 0.003 Å
• b: 18.494 ± 0.004 Å
• c: 14.718 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3393.7 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No