Information card for entry 7126183

Structure parameters

• Formula: C39 H25 Cl2 N3 O2
• Calculated formula: C39 H25 Cl2 N3 O2
• SMILES: ClCCl.O=C1N(C(=O)c2c1cccc2)c1ccc(n2c3ccccc3c3ccccc23)c(n2c3ccccc3c3ccccc23)c1
• Title of publication: An ultralong room-temperature phosphorescent material based on the combination of small singlet-triplet splitting energy and H-aggregation.
• Authors of publication: Zhang, Liang; Li, Meng; Gao, Qing-Yu; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 31
• Pages of publication: 4296 - 4299
• a: 9.4415 ± 0.0001 Å
• b: 11.5767 ± 0.0002 Å
• c: 15.2148 ± 0.0002 Å
• α: 91.73 ± 0.001°
• β: 103.575 ± 0.001°
• γ: 110.232 ± 0.001°
• Cell volume: 1505.45 ± 0.04 ų
• Cell temperature: 170 ± 0.11 K
• Ambient diffraction temperature: 170 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No