Crystallography Open Database

Information card for entry 1551758

Preview

Coordinates	1551758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 F3 N2 O4
Calculated formula	C21 H13 F3 N2 O4
SMILES	FC(F)(F)c1cccc(Nc2ncccc2C(=O)OC2OC(=O)c3c2cccc3)c1
Title of publication	Crystal Structure of Talniflumate
Authors of publication	HU, Xiurong; GU, Jianming; QIAN, Jingjing; WU, Suxiang
Journal of publication	X-ray Structure Analysis Online
Year of publication	2010
Journal volume	26
Pages of publication	57
a	17.5232 ± 0.0013 Å
b	7.9269 ± 0.0005 Å
c	13.6707 ± 0.0009 Å
α	90°
β	107.07 ± 0.002°
γ	90°
Cell volume	1815.3 ± 0.2 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	5
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	0.0995
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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