Information card for entry 7020630

Structure parameters

• Common name: cwg42
• Formula: C26 H29 Ir N2 O
• Calculated formula: C26 H29 Ir N2 O
• SMILES: [IrH]12345([N](=C(c6c1cc(cc6)C#N)C)c1ccc(OC)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Synthesis and X-ray structures of cyclometalated iridium complexes including the hydrides.
• Authors of publication: Wang, Chao; Chen, Hsin-Yi Tiffany; Bacsa, John; Catlow, C Richard A; Xiao, Jianliang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 935 - 940
• a: 30.885 ± 0.01 Å
• b: 9.215 ± 0.003 Å
• c: 16.691 ± 0.005 Å
• α: 90°
• β: 98.318 ± 0.007°
• γ: 90°
• Cell volume: 4700 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No