Crystallography Open Database

Information card for entry 1519398

1519397 << 1519398 >> 1519399

Preview

Coordinates	1519398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 F4 O6
Calculated formula	C4 H3 F2 O3
Title of publication	Crystallization-induced dual emission from metal- and heavy atom-free aromatic acids and esters
Authors of publication	Gong, Yongyang; Zhao, Lifang; Peng, Qian; Fan, Di; Yuan, Wang Zhang; Zhang, Yongming; Tang, Ben Zhong
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	8
Pages of publication	4438
a	8.5417 ± 0.0005 Å
b	8.0442 ± 0.0005 Å
c	7.4465 ± 0.0004 Å
α	90°
β	99.017 ± 0.005°
γ	90°
Cell volume	505.33 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0504
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1519398.cif
153081	2015-08-08	cif/ Updating files of 1519398, 1519399 Original log message: Adding full bibliography for 1519398--1519399.cif.	1519398.cif
135791	2015-05-09	cif/ Adding structures of 1519398, 1519399 via cif-deposit CGI script.	1519398.cif