Information card for entry 7705302

Structure parameters

• Formula: C4.97 H3.52 F0.73 Ir0.12 N0.61 O0.12 P0.12
• Calculated formula: C4.9697 H3.51515 F0.727273 Ir0.121212 N0.606061 O0.121212 P0.121212
• Title of publication: A mechanochromic cyclemetalated cationic Ir(iii) complex with AIE activity by strategic modification of ligands.
• Authors of publication: Pei, Yu; Xie, Jiaxin; Cui, Dongxu; Liu, Shengnan; Li, Guangfu; Zhu, Dongxia; Su, Zhongmin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 37
• Pages of publication: 13066 - 13071
• a: 21.9461 ± 0.0013 Å
• b: 13.7526 ± 0.0007 Å
• c: 27.5646 ± 0.0014 Å
• α: 90°
• β: 91.034 ± 0.002°
• γ: 90°
• Cell volume: 8318.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No