Crystallography Open Database

Information card for entry 1531047

Preview

Coordinates	1531047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 F3 N2
Calculated formula	C30 H21 F3 N2
SMILES	FC(F)(F)c1ccc(n2nc(c(c2c2ccccc2)c2ccc(C=C)cc2)c2ccccc2)cc1
Title of publication	Tetraaryl pyrazole polymers: versatile synthesis, aggregation induced emission enhancement and detection of explosives
Authors of publication	Mukundam, Vanga; Kumar, Atul; Dhanunjayarao, Kunchala; Ravi, Arthi; Peruncheralathan, S.; Venkatasubbaiah, Krishnan
Journal of publication	Polym. Chem.
Year of publication	2015
Journal volume	6
Journal issue	44
Pages of publication	7764
a	28.3793 ± 0.0016 Å
b	8.2635 ± 0.0004 Å
c	21.2253 ± 0.0014 Å
α	90°
β	112.455 ± 0.007°
γ	90°
Cell volume	4600.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.203
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1531047.cif
171373	2015-12-09	cif/ Updating files of 1531047 Original log message: Adding full bibliography for 1531047.cif.	1531047.cif
156350	2015-09-16	cif/ Adding structures of 1531047 via cif-deposit CGI script.	1531047.cif