Crystallography Open Database

Information card for entry 7059211

Preview

Coordinates	7059211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N5 O5
Calculated formula	C13 H19 N5 O5
Title of publication	Anion binding and fluoride ion induced conformational changes in bisurea receptors
Authors of publication	Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Xia, Chuanqin; Huang, Chao
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	5
Pages of publication	2033 - 2045
a	7.933 ± 0.0003 Å
b	21.6567 ± 0.0007 Å
c	9.2173 ± 0.0003 Å
α	90°
β	105.934 ± 0.004°
γ	90°
Cell volume	1522.71 ± 0.1 Å³
Cell temperature	294.33 ± 0.1 K
Ambient diffraction temperature	294.33 ± 0.1 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	0.0565
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7059211.html