Crystallography Open Database

Information card for entry 4513628

Preview

Coordinates	4513628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10
Calculated formula	C16 H10
SMILES	c1ccc2ccc3cccc4ccc1c2c34
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	8.3688 ± 0.0019 Å
b	9.14 ± 0.002 Å
c	13.487 ± 0.003 Å
α	90°
β	100.234 ± 0.004°
γ	90°
Cell volume	1015.2 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	2
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	0.0881
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513628.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.	4513628.cif
158255	2015-09-24	cif/ Adding structures of 4513628, 4513629, 4513630, 4513631, 4513632, 4513633, 4513634, 4513635 via cif-deposit CGI script.	4513628.cif