Information card for entry 7042318

Structure parameters

• Formula: C41 H26 Cl2 F3 Ir N4 O2
• Calculated formula: C41 H26 Cl2 F3 Ir N4 O2
• Title of publication: Vibrational circular dichroism and single crystal X-Ray diffraction analyses of [Ir(bzq)2(phen)](+) (bzq = benzo[h]quinoline; phen = 1,10-phenanthroline): absolute configuration and role of CH-π interaction in molecular packing.
• Authors of publication: Takimoto, Kazuyoshi; Watanabe, Yutaka; Mori, Shigeki; Sato, Hisako
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4397 - 4402
• a: 9.63469 ± 0.0001 Å
• b: 9.63469 ± 0.0001 Å
• c: 36.5088 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3389.01 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No