Information card for entry 4104099

Structure parameters

• Formula: C48 H37 N5
• Calculated formula: C48 H37 N5
• SMILES: c12c3C4(N=C(c5ccccc5)C(=N4)c4ccccc4)n4c(c5c(ccc(c5)CCc(c3)cc1)CC2)nc(c1ccccc1)c4c1ccccc1.C(#N)C
• Title of publication: A Fast Photochromic Molecule That Colors Only under UV Light
• Authors of publication: Yuta Kishimoto; Jiro Abe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4227 - 4229
• a: 15.619 ± 0.004 Å
• b: 13.467 ± 0.003 Å
• c: 18.643 ± 0.005 Å
• α: 90°
• β: 113.326 ± 0.003°
• γ: 90°
• Cell volume: 3600.9 ± 1.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No