Information card for entry 7120658

Structure parameters

• Formula: C22 H36 Br N O
• Calculated formula: C22 H36 Br N O
• SMILES: Oc1ccc(cc1/C=N/CCCCCCCCCCCCCCC)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: 9.912 ± 0.008 Å
• b: 5.689 ± 0.004 Å
• c: 39.13 ± 0.03 Å
• α: 90°
• β: 95.81 ± 0.02°
• γ: 90°
• Cell volume: 2195 ± 3 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No