Information card for entry 1570410

Structure parameters

• Formula: C24 H4 Cl4 N0.25 O6
• Calculated formula: C24 H6 Cl4 O6
• SMILES: Clc1cc2c3c4c(c5c(Cl)cc6C(=O)OC(=O)c7c6c5c(c14)c(Cl)c7)c(Cl)cc3C(=O)OC2=O
• Title of publication: NIR-II photothermal conversion and imaging based on a cocrystal containing twisted components.
• Authors of publication: Li, Tao; Liu, Jia-Chuan; Liu, En-Ping; Liu, Bai-Tong; Wang, Jing-Yu; Liao, Pei-Yu; Jia, Jian-Hua; Feng, Yuanning; Tong, Ming-Liang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1692 - 1699
• a: 13.343 ± 0.008 Å
• b: 10.807 ± 0.006 Å
• c: 14.322 ± 0.009 Å
• α: 90°
• β: 111.45 ± 0.02°
• γ: 90°
• Cell volume: 1922 ± 2 ų
• Cell temperature: 201 ± 2 K
• Ambient diffraction temperature: 201.34 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No