Information card for entry 4132964

Structure parameters

• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• SMILES: O1C(=O)c2c(NN=C(C(=O)OCCCOCCC1)c1ccccc1)cccc2
• 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: 11.122 ± 0.0001 Å
• b: 11.03 ± 0.0001 Å
• c: 16.3913 ± 0.0002 Å
• α: 90°
• β: 102.894 ± 0.0005°
• γ: 90°
• Cell volume: 1960.11 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No