Information card for entry 7242075

Structure parameters

• Formula: C16 H30 N2 O9
• Calculated formula: C16 H30 N2 O9
• SMILES: O.O1C(OC(=O)C(=C1[O-])[C@@H]1C(=O)C=C[C@H]1N1CC[NH+](CC1)C)(C)C.O.O.O.O.O1C(OC(=O)C(=C1[O-])[C@H]1C(=O)C=C[C@@H]1N1CC[NH+](CC1)C)(C)C.O.O.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: 14.92326 ± 0.00018 Å
• b: 8.57252 ± 0.00008 Å
• c: 15.64663 ± 0.00018 Å
• α: 90°
• β: 94.0935 ± 0.0011°
• γ: 90°
• Cell volume: 1996.57 ± 0.04 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: 0.038
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No