Crystallography Open Database

Information card for entry 4513633

Preview

Coordinates	4513633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H10 Br2 F4
Calculated formula	C22 H10 Br2 F4
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	11.9762 ± 0.0014 Å
b	15.3782 ± 0.0017 Å
c	9.7871 ± 0.0011 Å
α	90°
β	99.867 ± 0.002°
γ	90°
Cell volume	1775.9 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.0425
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	4513633.cif
170038	2015-11-06	cif/ Updating files of 4513628, 4513629, 4513630, 4513631, 4513632, 4513633, 4513634, 4513635 Original log message: Adding full bibliography for 4513628--4513635.cif.	4513633.cif
158255	2015-09-24	cif/ Adding structures of 4513628, 4513629, 4513630, 4513631, 4513632, 4513633, 4513634, 4513635 via cif-deposit CGI script.	4513633.cif