Information card for entry 7242073

Structure parameters

• Formula: C17 H23 Cl3 N2 O5
• Calculated formula: C17 H23 Cl3 N2 O5
• SMILES: ClC(Cl)Cl.O1C(OC(=O)C(=C1[O-])[C@H]1C(=O)C=C[C@@H]1N1CC[NH+](CC1)C)(C)C.ClC(Cl)Cl.O1C(OC(=O)C(=C1[O-])[C@@H]1C(=O)C=C[C@H]1N1CC[NH+](CC1)C)(C)C
• Title of publication: A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
• Authors of publication: Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 10.0026 ± 0.0007 Å
• b: 10.14 ± 0.0009 Å
• c: 10.8176 ± 0.001 Å
• α: 108.089 ± 0.008°
• β: 96.421 ± 0.007°
• γ: 92.493 ± 0.006°
• Cell volume: 1032.86 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No