Information card for entry 4132350

Structure parameters

• Formula: C48 H40 N6 O6
• Calculated formula: C48 H40 N6 O6
• SMILES: O1[C@@]2(N(c3c(C2(C)C)c(ccc3c2ccc(c3C([C@]4(Oc5c(C=C4)cc(N(=O)=O)cc5)N(c23)C)(C)C)c2ccncc2)c2ccncc2)C)C=Cc2cc(N(=O)=O)ccc12.O1[C@]2(N(c3c(C2(C)C)c(ccc3c2ccc(c3C([C@@]4(Oc5c(C=C4)cc(N(=O)=O)cc5)N(c23)C)(C)C)c2ccncc2)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: 17.2113 ± 0.0008 Å
• b: 9.6042 ± 0.0004 Å
• c: 25.5421 ± 0.0012 Å
• α: 90°
• β: 109.466 ± 0.002°
• γ: 90°
• Cell volume: 3980.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No