Information card for entry 7044234

Structure parameters

• Formula: C24 H16 B10 N3
• Calculated formula: C24 H16 B10 N3
• SMILES: c1c(c2ccc(N(c3ccccc3)c3ccccc3)cn2)ncc([C]2345[BH]678[BH]9%102[BH]2%11%12[BH]%13%14%15[BH]%167([CH]736[BH]364[BH]5%10%11[BH]%12%156[BH]%14%1673)[BH]892%13)c1
• Title of publication: A novel phosphorescent iridium(III) complex bearing donor-acceptor-type o−carboranylated ligand for endocellular hypoxia imaging
• Authors of publication: Li, Xiang; Yin, Yongheng; Gao, Pengli; Li, Weijie; Yan, Hong; Lu, Changsheng; Zhao, Qiang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.738 ± 0.002 Å
• b: 7.3043 ± 0.0014 Å
• c: 29.418 ± 0.006 Å
• α: 90°
• β: 94.827 ± 0.004°
• γ: 90°
• Cell volume: 2513.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1663
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.3138
• Weighted residual factors for all reflections included in the refinement: 0.3658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No