Information card for entry 7242076

Structure parameters

• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: O1C(=O)C(=C([O-])OC1(C)C)[C@@H]1[C@@H]([NH+]2CCCC2)C=CC1=O.O1C(=O)C(=C([O-])OC1(C)C)[C@H]1[C@H]([NH+]2CCCC2)C=CC1=O
• 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: 7.9743 ± 0.0004 Å
• b: 17.9548 ± 0.0007 Å
• c: 10.8807 ± 0.0004 Å
• α: 90°
• β: 108.121 ± 0.004°
• γ: 90°
• Cell volume: 1480.6 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No