Information card for entry 4132959

Structure parameters

• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: O1CCCCCCOC(=O)C(=NNc2c(C1=O)cccc2)c1ccccc1
• Title of publication: Building Strain with Large Macrocycles and Using It To Tune the Thermal Half-Lives of Hydrazone Photochromes.
• Authors of publication: Li, Quan; Qian, Hai; Shao, Baihao; Hughes, Russell P.; Aprahamian, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 37
• Pages of publication: 11829 - 11835
• a: 10.6043 ± 0.0003 Å
• b: 21.8901 ± 0.0007 Å
• c: 32.5434 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7554.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No