Information card for entry 7062653

Structure parameters

• Formula: C34.5 H33.5 B10 Cl1.5 O P
• Calculated formula: C34 H33 B10 O P
• SMILES: P(=O)(c1ccccc1)([C]1234[C]567(c8ccc(c9c%10ccccc%10cc%10c9cccc%10)cc8)[BH]89%10[BH]%11%125[BH]537[BH]371[BH]1%134[BH]268[BH]2%10%13[BH]471[BH]%1153[BH]9%1224)c1ccccc1
• Title of publication: Investigating stimuli-responsive luminescence and aggregation-induced emission properties of o-carborane-based luminophores modified with phenanthrene or anthracene
• Authors of publication: Wang, Li; Chen, Rong-Jian; Yan, Jian-Feng; Yuan, Yao-Feng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 34
• Pages of publication: 16129 - 16135
• a: 11.4493 ± 0.0012 Å
• b: 12.8915 ± 0.0014 Å
• c: 13.2464 ± 0.0014 Å
• α: 63.033 ± 0.003°
• β: 88.703 ± 0.004°
• γ: 76.711 ± 0.004°
• Cell volume: 1688.4 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No