Crystallography Open Database

Information card for entry 1557569

Preview

Coordinates	1557569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 B F2 N2
Calculated formula	C27 H23 B F2 N2
SMILES	[B]1(F)([n]2c(=C(c3c4c(cc5ccccc35)cccc4)c3n1c(cc3C)C)c(C)cc2C)F
Title of publication	Color-Tunable Delayed Fluorescence and Efficient Spin‒Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach
Authors of publication	Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	14.7132 ± 0.0019 Å
b	20.895 ± 0.003 Å
c	7.2659 ± 0.0009 Å
α	90°
β	97.143 ± 0.002°
γ	90°
Cell volume	2216.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
249244 (current)	2020-03-11	cif/ Adding structures of 1557569 via cif-deposit CGI script.	1557569.cif