Information card for entry 7236942

Structure parameters

• Formula: C72 H62 Ir2 N6 O5
• Calculated formula: C72 H62 Ir2 N6 O2
• Title of publication: An AIE-active phosphorescent Ir(iii) complex with piezochromic luminescence (PCL) and its application for monitoring volatile organic compounds (VOCs)
• Authors of publication: Jiang, Yang; Li, Guangfu; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 46
• Pages of publication: 12189
• a: 19.873 ± 0.0014 Å
• b: 12.805 ± 0.0008 Å
• c: 28.261 ± 0.002 Å
• α: 90°
• β: 103.88 ± 0.003°
• γ: 90°
• Cell volume: 6981.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No