Information card for entry 7106026

Structure parameters

• Formula: C63 H76 Cl3 Ir3 N6
• Calculated formula: C63 H76 Cl3 Ir3 N6
• SMILES: [IrH]123([Cl]4[IrH2]([Cl]1[IrH]14([Cl]2)=C2N(C=CN2c2c(cc(cc2C1)C)C)c1c(C)cc(C)cc1C)(=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C)[H]3)=C1N(C=CN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C
• Title of publication: Responses to unsaturation in iridium mono(N-heterocyclic carbene) complexes: synthesis and oligomerization of [LIr(H)2Cl] and [LIr(H)2]+
• Authors of publication: Christina Y. Tang; Jan Lednik; Dragoslav Vidovic; Amber L. Thompson; Simon Aldridge
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2523
• a: 12.1954 ± 0.0001 Å
• b: 13.2412 ± 0.0001 Å
• c: 22.3739 ± 0.0002 Å
• α: 95.2905 ± 0.0003°
• β: 97.4121 ± 0.0004°
• γ: 117.166 ± 0.0005°
• Cell volume: 3140.47 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No