Crystallography Open Database

Information card for entry 1565183

Preview

Coordinates	1565183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H38 B2 F20 O4
Calculated formula	C62 H38 B2 F20 O4
SMILES	B1(Oc2c(c3cc(C(C)(C)C)cc4c3c3c(c5c4OB(O5)(c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c4F)cc(cc23)C(C)(C)C)O1)(c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C.c1(ccccc1)C
Title of publication	A stable triplet diradical emitter
Authors of publication	Feng, Zhongtao; Chong, Yuanyuan; Tang, Shuxuan; Fang, Yong; Zhao, Yue; Jiang, Jun; Wang, Xinping
Journal of publication	Chemical Science
Year of publication	2021
a	9.6004 ± 0.0006 Å
b	12.4461 ± 0.0007 Å
c	12.637 ± 0.0007 Å
α	74.158 ± 0.003°
β	81.407 ± 0.004°
γ	71.642 ± 0.003°
Cell volume	1375.35 ± 0.14 Å³
Cell temperature	193.01 K
Ambient diffraction temperature	193.01 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	0.0768
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270584 (current)	2021-11-11	cif/ Adding structures of 1565183, 1565184 via cif-deposit CGI script.	1565183.cif