Crystallography Open Database

Information card for entry 1573891

Preview

Coordinates	1573891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H26 F8 N2 O2
Calculated formula	C38 H26 F8 N2 O2
SMILES	c1(F)c2c3cc4c(cc5c6c(c(c(c(c6Oc6c(n45)cc(cc6)C(C)(C)C)F)F)F)F)n3c3c(Oc2c(c(c1F)F)F)ccc(c3)C(C)(C)C
Title of publication	1,4-Dihydropyrrolo[3,2-<i>b</i>]pyrrole modified with dibenzoxazepine: a highly efficient core for charge-transfer-based OLED emitters.
Authors of publication	Górski, Krzysztof; Shelton, Steve; Lingagouder, Jaijanarthanan; Data, Przemyslaw; Jacquemin, Denis; Gryko, Daniel T.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	12
Pages of publication	5223 - 5233
a	9.4208 ± 0.0003 Å
b	9.893 ± 0.0003 Å
c	9.9488 ± 0.0003 Å
α	87.466 ± 0.002°
β	62.402 ± 0.002°
γ	89.609 ± 0.002°
Cell volume	820.83 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298819 (current)	2025-04-05	cif/ Updating files of 1573891 Original log message: Adding full bibliography for 1573891.cif.	1573891.cif
297708	2025-02-13	cif/ Adding structures of 1573891 via cif-deposit CGI script.	1573891.cif