Crystallography Open Database

Information card for entry 1565184

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Coordinates	1565184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H4 B2 Br2 F20 O4
Calculated formula	C40 H4 B2 Br2 F20 O4
SMILES	B1(c2c(F)c(F)c(F)c(F)c2F)(Oc2c(c3cc(cc4c5c(c6cc(cc2c6c34)Br)OB(c2c(F)c(F)c(F)c(F)c2F)(O5)c2c(F)c(F)c(F)c(F)c2F)Br)O1)c1c(F)c(F)c(F)c(c1F)F
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	9.4968 ± 0.0004 Å
b	12.6034 ± 0.0007 Å
c	12.6524 ± 0.0006 Å
α	65.579 ± 0.002°
β	79.789 ± 0.002°
γ	78.572 ± 0.002°
Cell volume	1343.83 ± 0.12 Å³
Cell temperature	196 K
Ambient diffraction temperature	196 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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