Information card for entry 1554681

Structure parameters

• Formula: C37 H28 N4 O3
• Calculated formula: C37 H28 N4 O3
• SMILES: C(=C1C(=C(C(C)(O1)C)/C=C/c1c(n(c(c1)c1ccccc1)c1ccc(cc1)C(=O)OCC)c1ccccc1)C#N)(C#N)C#N
• Title of publication: Effects of fused rings linked to the 2,5-position of pyrrole derivatives with near-infrared emission on their aggregation-enhanced emission properties
• Authors of publication: Ren, Fei; Shi, Jianbing; Tong, Bin; Cai, Zhengxu; Dong, Yuping
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2072
• a: 26.686 ± 0.005 Å
• b: 16.726 ± 0.003 Å
• c: 14.573 ± 0.003 Å
• α: 90°
• β: 107.7 ± 0.03°
• γ: 90°
• Cell volume: 6197 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 4
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No