Information card for entry 7061988

Structure parameters

• Formula: C13 H8 Br N2 O3
• Calculated formula: C13 H9 Br N2 O3
• SMILES: Brc1c(/N=C/c2c(O)ccc(N(=O)=O)c2)cccc1
• Title of publication: Photo-and thermoresponsive N-salicylideneaniline derivatives: solid-state studies and structural aspects
• Authors of publication: Hulushe, Siya T.; Malan, Frederick P.; Hosten, Eric C.; Lobb, Kevin A.; Khanye, Setshaba D.; Watkins, Gareth M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• a: 7.5995 ± 0.0001 Å
• b: 11.5868 ± 0.0002 Å
• c: 14.0731 ± 0.0002 Å
• α: 90°
• β: 94.247 ± 0.001°
• γ: 90°
• Cell volume: 1235.79 ± 0.03 ų
• Cell temperature: 299.95 ± 0.13 K
• Ambient diffraction temperature: 299.95 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No