Information card for entry 4127316

Structure parameters

• Chemical name: Pery-RPIC
• Formula: C49 H40 N2 O
• Calculated formula: C49 H40 N2 O
• SMILES: O=C1C(=CC2(n3c(c4c2cccc4)c(nc3c2c3c4c(cc2)c2c5c(c4ccc3)cccc5ccc2)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C
• Title of publication: Photochromic Reaction by Red Light via Triplet Fusion Upconversion.
• Authors of publication: Tokunaga, Ayako; Uriarte, Lucas Martinez; Mutoh, Katsuya; Fron, Eduard; Hofkens, Johan; Sliwa, Michel; Abe, Jiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 11.9427 ± 0.0006 Å
• b: 12.7996 ± 0.0006 Å
• c: 12.8505 ± 0.0006 Å
• α: 101.242 ± 0.004°
• β: 92.464 ± 0.004°
• γ: 110 ± 0.004°
• Cell volume: 1797.6 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0803
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No