Information card for entry 7120660

Structure parameters

• Formula: C14 H12 Br N O
• Calculated formula: C14 H12 Br N O
• SMILES: Oc1ccc(cc1/C=N/Cc1ccccc1)Br
• Title of publication: Single-crystal UV-Vis spectroscopic examination of a striking odd-even effect on structure and chromic behaviour of salicylidene alkylamines
• Authors of publication: Houjou, Hirohiko; Ikedo, Hana; Yoshikawa, Isao
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.73 ± 0.006 Å
• b: 6.093 ± 0.002 Å
• c: 14.524 ± 0.007 Å
• α: 90°
• β: 102.29 ± 0.008°
• γ: 90°
• Cell volume: 1273.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1162
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No