Information card for entry 1569018

Structure parameters

• Formula: C42 H55 N3 O2
• Calculated formula: C42 H55 N3 O2
• SMILES: O(C(=O)Nc1ccc(cc1)/C(=C/c1cnccc1)C#N)[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@@]2([C@@H]3CC[C@H]2[C@H](CCCC(C)C)C)C)C1)C
• Title of publication: Solvent-resolved self-assemblies of cholesteryl-cyanostilbene conjugates with photo- and thermo-responsiveness.
• Authors of publication: Zhang, Shuqing; Hao, Aiyou; Xing, Pengyao
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 9567 - 9576
• a: 16.0358 ± 0.0004 Å
• b: 6.2586 ± 0.0002 Å
• c: 36.1603 ± 0.0012 Å
• α: 90°
• β: 92.17 ± 0.002°
• γ: 90°
• Cell volume: 3626.51 ± 0.19 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.2496
• Weighted residual factors for all reflections included in the refinement: 0.3157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No