Crystallography Open Database

Information card for entry 7234622

Preview

Coordinates	7234622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 F4 O3
Calculated formula	C22 H14 F4 O3
SMILES	c1(c(c(c(c(c1F)F)O)F)F)O.c1cccc2c1c(c1c(c2)cccc1)C(=O)C
Title of publication	Two-component molecular cocrystals of 9-acetylanthracene with highly tunable one-/two-photon fluorescence and aggregation induced emission
Authors of publication	Shuzhen Li; Yanjun Lin; Dongpeng Yan
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	2527 - 2534
a	7.912 ± 0.005 Å
b	14.265 ± 0.009 Å
c	16.133 ± 0.01 Å
α	90°
β	94.637 ± 0.012°
γ	90°
Cell volume	1815 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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