Information card for entry 2021645

Structure parameters

• Chemical name: 4,4'-{9,9'-Spirobi[10<i>H</i>-acridine]-10,10'-diyl}dibenzoic acid
• Formula: C39 H26 N2 O4
• Calculated formula: C39 H26 N2 O4
• SMILES: c12N(c3c(C4(c1cccc2)c1c(N(c2c4cccc2)c2ccc(cc2)C(=O)O)cccc1)cccc3)c1ccc(cc1)C(=O)O
• Title of publication: Thermally activated delayed fluorescent (TADF) coordination polymer with the generation of singlet oxygen
• Authors of publication: Ren, Xiu-Hui; Li, Gang-Yuan; Du, Hua; Ma, Jian-Ping; Geng, Yan; Dong, Yu-bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 12.6717 ± 0.001 Å
• b: 13.0727 ± 0.0009 Å
• c: 13.9254 ± 0.0011 Å
• α: 65.029 ± 0.007°
• β: 75.294 ± 0.007°
• γ: 68.42 ± 0.007°
• Cell volume: 1931.2 ± 0.3 ų
• Cell temperature: 293.86 ± 0.1 K
• Ambient diffraction temperature: 293.86 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes