Crystallography Open Database

Information card for entry 4127316

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127316.cif
219585	2019-10-28	cif/ Adding structures of 4127316 via cif-deposit CGI script.	4127316.cif