Information card for entry 1549925

Structure parameters

• Formula: C11 H10 N2 O4
• Calculated formula: C11 H10 N2 O4
• SMILES: o1c(C=C2C(=O)N(C(=O)N(C2=O)C)C)ccc1
• 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: 12.8188 ± 0.0008 Å
• b: 6.1493 ± 0.0004 Å
• c: 13.1714 ± 0.0008 Å
• α: 90°
• β: 99.328 ± 0.002°
• γ: 90°
• Cell volume: 1024.53 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 149.61 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: 0.0534
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No