Information card for entry 4132342

Structure parameters

• Formula: C29 H24 N4 O3
• Calculated formula: C29 H24 N4 O3
• SMILES: O1C2(N(c3c(C2(C)C)c(ccc3c2ccncc2)c2ccncc2)C)C=Cc2cc(N(=O)=O)ccc12
• Title of publication: Flipping the Switch: Fast Photoisomerization in a Confined Environment.
• Authors of publication: Williams, Derek E.; Martin, Corey R.; Dolgopolova, Ekaterina A.; Swifton, Anton; Godfrey, Danielle C.; Ejegbavwo, Otega A.; Pellechia, Perry J.; Smith, Mark D.; Shustova, Natalia B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7611 - 7622
• a: 8.9034 ± 0.0003 Å
• b: 10.004 ± 0.0004 Å
• c: 15.0137 ± 0.0006 Å
• α: 92.406 ± 0.001°
• β: 105.717 ± 0.001°
• γ: 113.904 ± 0.001°
• Cell volume: 1159.22 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No