Information card for entry 7020628

Structure parameters

• Common name: CWG61
• Formula: C26 H31 Cl Ir N O2
• Calculated formula: C26 H31 Cl Ir N O2
• SMILES: [Ir]12345(Cl)([N](=C(c6c1cc(OC)cc6)C)c1ccc(OC)cc1)[c]1([c]2([c]3([c]4([c]51C)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: 9.8489 ± 0.0012 Å
• b: 10.6037 ± 0.0013 Å
• c: 11.3906 ± 0.0014 Å
• α: 90.656 ± 0.001°
• β: 98.177 ± 0.001°
• γ: 95.502 ± 0.002°
• Cell volume: 1171.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No