Information card for entry 7055175

Structure parameters

• Formula: C70 H53 N3 O3
• Calculated formula: C70 H53 N3 O3
• SMILES: O(C(=O)c1cc2cc(ccc2c2OC(C=Cc12)(c1ccccc1)c1ccccc1)C)CCCC1(c2cc(n3c4ccccc4c4ccccc34)ccc2c2ccc(n3c4ccccc4c4ccccc34)cc12)C.N#CC
• Title of publication: Chromenes involving a two-photon absorbing moiety: photochromism via intramolecular resonance energy transfer
• Authors of publication: Bekere, Laura; Lokshin, Vladimir; Sigalov, Mark; Gvishi, Raz; Zhao, Peng; Hagan, David J.; Van Stryland, Eric W.; Khodorkovsky, Vladimir
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1143
• a: 12.985 ± 0.0003 Å
• b: 13.0948 ± 0.0003 Å
• c: 16.3926 ± 0.0004 Å
• α: 93.7823 ± 0.0019°
• β: 103.688 ± 0.002°
• γ: 100.746 ± 0.002°
• Cell volume: 2642.92 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No