Information card for entry 7245500

Structure parameters

• Formula: C68 H46 N4
• Calculated formula: C68 H46 N4
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(cc1)c1nc2c3ccccc3c3ccccc3c2n1c1ccc(cc1)C(=C\c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)\C#N
• Title of publication: Imidazole-based AIEgens for highly sensitive and selective detection of picric acid
• Authors of publication: Zhang, Yuzhu; Tang, Fang; He, Xuan; Wang, Chengyuan; Kong, Lin; Yang, Jiaxiang; Ding, Aixiang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 21.4031 ± 0.0005 Å
• b: 27.8054 ± 0.0006 Å
• c: 9.7334 ± 0.0002 Å
• α: 90°
• β: 91.11 ± 0.002°
• γ: 90°
• Cell volume: 5791.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• 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: 0.1259
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No