Crystallography Open Database

Information card for entry 4513629

Preview

Coordinates	4513629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H10 F6
Calculated formula	C22 H10 F6
SMILES	c1(c(c(F)c(c(c1F)F)F)F)F.c1cc2cccc3c2c2c(cc3)cccc12
Title of publication	Phosphorescent π-Hole···π Bonding Cocrystals of Pyrene with Halo-perfluorobenzenes (F, Cl, Br, I)
Authors of publication	Pang, Xue; Wang, Hui; Wang, Weizhou; Jin, Wei Jun
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4938
a	6.8822 ± 0.0013 Å
b	13.238 ± 0.002 Å
c	9.2058 ± 0.0017 Å
α	90°
β	106.261 ± 0.003°
γ	90°
Cell volume	805.2 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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