Information card for entry 1554647

Structure parameters

• Formula: C44 H46 N2 O4
• Calculated formula: C44 H46 N2 O4
• SMILES: c12cc(c3ccccc3)n(c2cc(c2ccccc2)n1c1ccc(cc1)C(=O)OCCCCCC)c1ccc(cc1)C(=O)OCCCCCC
• Title of publication: A stabilized lamellar liquid crystalline phase with aggregation-induced emission features based on pyrrolopyrrole derivatives
• Authors of publication: Dai, Shuangxiong; Cai, Zhengxu; Peng, Zhe; Wang, Zhi; Tong, Bin; Shi, Jianbing; Gan, Shenglong; He, Qiming; Chen, Wei; Dong, Yuping
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1105
• a: 6.3304 ± 0.0013 Å
• b: 7.2037 ± 0.0014 Å
• c: 20.473 ± 0.004 Å
• α: 89.41 ± 0.03°
• β: 89.13 ± 0.03°
• γ: 76.08 ± 0.03°
• Cell volume: 906.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 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: 0.0715
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No