Information card for entry 1569333

Structure parameters

• Formula: C42 H34 Cl4 N2 O6
• Calculated formula: C42 H34 Cl4 N2 O6
• SMILES: Clc1cc2c3c(n(Nc4ccc(Cl)cc4)c2cc1)c1CC(Cc1c(c3c1ccc(OC)cc1)C#Cc1ccc(OC)cc1)(C(=O)OC)C(=O)OC.ClCCl
• Title of publication: The contrasting reactivity of <i>trans</i>- <i>vs. cis</i>-azobenzenes (ArN[double bond, length as m-dash]NAr) with benzynes.
• Authors of publication: Sneddon, Dorian S.; Hoye, Thomas R.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6730 - 6737
• a: 11.5264 ± 0.0008 Å
• b: 12.3665 ± 0.0009 Å
• c: 14.7242 ± 0.0008 Å
• α: 88.001 ± 0.002°
• β: 88.826 ± 0.002°
• γ: 64.702 ± 0.002°
• Cell volume: 1896.3 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No