Information card for entry 7042317

Structure parameters

• Formula: C41 H30 Cl7 Ir N4 O4
• Calculated formula: C41 H30 Cl7 Ir N4 O4
• 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: 13.3995 ± 0.00019 Å
• b: 20.0326 ± 0.0002 Å
• c: 16.0729 ± 0.0002 Å
• α: 90°
• β: 109.251 ± 0.002°
• γ: 90°
• Cell volume: 4073.15 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No