Information card for entry 4132344

Structure parameters

• Formula: C38 H32 Br2 N4 O6
• Calculated formula: C38 H32 Br2 N4 O6
• SMILES: Brc1ccc(c2ccc(Br)c3c2N(C)[C@@]2(Oc4c(C=C2)cc(N(=O)=O)cc4)C3(C)C)c2N(C)[C@@]3(Oc4c(C=C3)cc(N(=O)=O)cc4)C(c12)(C)C.Brc1ccc(c2ccc(Br)c3c2N(C)[C@]2(Oc4c(C=C2)cc(N(=O)=O)cc4)C3(C)C)c2N(C)[C@]3(Oc4c(C=C3)cc(N(=O)=O)cc4)C(c12)(C)C
• 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: 12.9265 ± 0.0008 Å
• b: 27.1065 ± 0.0017 Å
• c: 11.5966 ± 0.0006 Å
• α: 90°
• β: 105.835 ± 0.002°
• γ: 90°
• Cell volume: 3909.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No