Information card for entry 7159275

Structure parameters

• Chemical name: MN-12R
• Formula: C22 H20 N2
• Calculated formula: C22 H20 N2
• SMILES: N1=N/c2c(CCc3c(CCc4c/1cccc4)cccc3)cccc2
• Title of publication: Twelve-membered ring photoswitches with excellent <i>Z</i> → <i>E</i> conversion under ambient light.
• Authors of publication: Falkenburg, Ruben; Notheis, Maximilian J.; Schnakenburg, Gregor; von Krbek, Larissa K. S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 4993 - 4998
• a: 4.9665 ± 0.0001 Å
• b: 11.8329 ± 0.0002 Å
• c: 27.6027 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1622.16 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No