Information card for entry 7707494

Structure parameters

• Formula: C42.1 H30.85 Cl2.36 Ir N3 O2
• Calculated formula: C42.1025 H30.846 Cl2.359 Ir N3 O2
• Title of publication: Effects of geometrical isomerism on emissive behaviour of heteroleptic cyclometalated Ir(III) complexes.
• Authors of publication: Jinsenji, Yoshiki; Takimoto, Kazuyoshi; Yoshida, Jun; Mori, Shigeki; Watanabe, Yutaka; Sato, Hisako
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 24
• Pages of publication: 8506 - 8511
• a: 9.15927 ± 0.00016 Å
• b: 27.4078 ± 0.0005 Å
• c: 14.7784 ± 0.0003 Å
• α: 90°
• β: 102.475 ± 0.002°
• γ: 90°
• Cell volume: 3622.31 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No