Information card for entry 1549927

Structure parameters

• Chemical name: OMe-a
• Formula: C20 H21 Cl3 D N3 O5
• Calculated formula: C20 H21 Cl3 D N3 O5
• SMILES: ClC(Cl)(Cl)[2H].O=C1N(C(=O)N(C(=O)/C1=C\C(=C\C=C\N(c1ccc(OC)cc1)C)O)C)C
• 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: 6.747 ± 0.0014 Å
• b: 22.937 ± 0.005 Å
• c: 13.927 ± 0.003 Å
• α: 90°
• β: 90.66 ± 0.03°
• γ: 90°
• Cell volume: 2155.1 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No