Information card for entry 1505762

Structure parameters

• Formula: C21 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: c1cc(ccc1/C=C/C=C/C=C/c1ccc(cc1)OCCC)N(=O)=O
• Title of publication: Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.
• Authors of publication: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 50
• Pages of publication: 13379 - 13387
• a: 14.193 ± 0.004 Å
• b: 7.299 ± 0.002 Å
• c: 17.052 ± 0.005 Å
• α: 90°
• β: 95.895 ± 0.005°
• γ: 90°
• Cell volume: 1757.2 ± 0.9 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2503
• Weighted residual factors for all reflections included in the refinement: 0.2656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No