Information card for entry 1553672

Structure parameters

• Chemical name: (Z)-1-(4-(azepan-1-yl)phenyl)-3-hydroxy-3-phenylprop-2-en-1-one
• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: O/C(=C\C(=O)c1ccccc1)c1ccc(N2CCCCCC2)cc1
• Title of publication: Multi-stimuli responsive luminescent azepane-substituted β-diketones and difluoroboron complexes.
• Authors of publication: Wang, Fang; DeRosa, Christopher A.; Daly, Margaret L.; Song, Daniel; Fraser, Cassandra L.
• Journal of publication: Materials chemistry frontiers
• Year of publication: 2017
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1866 - 1874
• a: 15.43 ± 0.02 Å
• b: 10.791 ± 0.017 Å
• c: 10.129 ± 0.015 Å
• α: 90°
• β: 101.94 ± 0.03°
• γ: 90°
• Cell volume: 1650 ± 4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• 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: 0.1515
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No