Crystallography Open Database

Information card for entry 4513631

Preview

Coordinates	4513631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H10 Br F5
Calculated formula	C22 H10 Br F5
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	9.155 ± 0.003 Å
b	13.793 ± 0.004 Å
c	13.924 ± 0.005 Å
α	91.993 ± 0.005°
β	105.843 ± 0.006°
γ	90.323 ± 0.006°
Cell volume	1690.2 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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