Information card for entry 4134929

Structure parameters

• Formula: C12 H7 Cl2 I N2
• Calculated formula: C12 H7 Cl2 I N2
• SMILES: Ic1ccc(/N=N/c2c(Cl)c(Cl)ccc2)cc1
• Title of publication: Regular 2-D Arrays of Surface-Mounted Molecular Switches: Switching Monitored by UV-vis and NMR Spectroscopy.
• Authors of publication: Santos Hurtado, Carina; Bastien, Guillaume; Mašát, Milan; Stoček, Jakub Radek; Dracinsky, Martin; Rončević, Igor; Císařová, Ivana; Rogers, Charles T.; Kaleta, Jiří
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.0496 ± 0.0004 Å
• b: 7.3004 ± 0.0004 Å
• c: 12.5978 ± 0.0006 Å
• α: 95.981 ± 0.001°
• β: 91.257 ± 0.001°
• γ: 103.049 ± 0.002°
• Cell volume: 627.47 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0174
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No