Information card for entry 1549924

Structure parameters

• Formula: C14 H23 N3 O6
• Calculated formula: C14 H23 N3 O6
• SMILES: O=C1N(C)C([O-])=C(C(=O)N1C)[C@@H]1C(=O)C=C[C@H]1[NH+](C)CC.O.O.O=C1N(C)C([O-])=C(C(=O)N1C)[C@H]1C(=O)C=C[C@@H]1[NH+](C)CC.O.O
• Title of publication: Structure-function relationships of donor-acceptor Stenhouse adduct photochromic switches.
• Authors of publication: Mallo, Neil; Foley, Eric D.; Iranmanesh, Hasti; Kennedy, Aaron D. W.; Luis, Ena T.; Ho, Junming; Harper, Jason B.; Beves, Jonathon E.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 43
• Pages of publication: 8242 - 8252
• a: 8.789 ± 0.0018 Å
• b: 10.706 ± 0.002 Å
• c: 17.342 ± 0.004 Å
• α: 90°
• β: 99.97 ± 0.03°
• γ: 90°
• Cell volume: 1607.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0818
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No