Information card for entry 7055176

Structure parameters

• Chemical name: 3-(2,7-di(9H-carbazol-9-yl)-9-methyl-9H-fluoren-9-yl)propyl 8-methyl-2,2-diphenyl-2H-benzo[h]chromene-5-carboxylate
• Formula: C68 H50 N2 O3
• Calculated formula: C68 H50 N2 O3
• SMILES: O(C(=O)c1cc2cc(ccc2c2OC(C=Cc12)(c1ccccc1)c1ccccc1)C)CCCC1(c2cc(n3c4ccccc4c4c3cccc4)ccc2c2ccc(n3c4ccccc4c4ccccc34)cc12)C
• 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: 13.2538 ± 0.0006 Å
• b: 21.2051 ± 0.0004 Å
• c: 25.4117 ± 0.0013 Å
• α: 90°
• β: 134.348 ± 0.009°
• γ: 90°
• Cell volume: 5107.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1141
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2824
• Weighted residual factors for all reflections included in the refinement: 0.3022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No