Information card for entry 7026228

Structure parameters

• Formula: C45 H52 Cl Ir N2
• Calculated formula: C45 H52 Cl Ir N2
• SMILES: c12cccc3c4c(c(c13)ccc2)N(C(=[Ir]123([CH]5CC[CH]1=[CH]2CC[CH]3=5)Cl)N4c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 19.933 ± 0.004 Å
• b: 12.719 ± 0.003 Å
• c: 15.99 ± 0.003 Å
• α: 90°
• β: 112.63 ± 0.03°
• γ: 90°
• Cell volume: 3741.8 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.101
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No