Information card for entry 1560481

Structure parameters

• Formula: C43 H34 Cl2 N2 O2
• Calculated formula: C43 H34 Cl2 N2 O2
• SMILES: ClCCl.o1c(ncc1c1cc2c(c3c(C2(C)C)cccc3)cc1)c1cc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1O
• Title of publication: Mechanically induced single-molecule white-light emission of excited-state intramolecular proton transfer (ESIPT) materials
• Authors of publication: Huang, Quan; Guo, Qiang; Lan, Jingbo; Su, Rongchuan; Ran, You; Yang, Yudong; Bin, Zhengyang; You, Jingsong
• Journal of publication: Materials Horizons
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1499 - 1508
• a: 8.09943 ± 0.00019 Å
• b: 31.2756 ± 0.0009 Å
• c: 13.9351 ± 0.0005 Å
• α: 90°
• β: 98.024 ± 0.003°
• γ: 90°
• Cell volume: 3495.4 ± 0.18 ų
• Cell temperature: 294.1 ± 0.3 K
• Ambient diffraction temperature: 294.1 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No