Crystallography Open Database

Information card for entry 7231875

Preview

Coordinates	7231875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29.41 N9 O9.5
Calculated formula	C27 H28.222 N9 O9.5
Title of publication	Visible colorimetric fluoride and hydroxide sensing by asymmetric tris-urea receptors: combined experimental and theoretical studies
Authors of publication	Wang, Ruyu; Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Huang, Chao
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	69
Pages of publication	39394
a	7.124 ± 0.0004 Å
b	12.8626 ± 0.0005 Å
c	16.043 ± 0.0007 Å
α	95.365 ± 0.004°
β	90.472 ± 0.004°
γ	101.742 ± 0.004°
Cell volume	1432.44 ± 0.12 Å³
Cell temperature	296.31 ± 0.1 K
Ambient diffraction temperature	296.31 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2378
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
212195 (current)	2018-11-27	cif/ Adding structures of 7231874, 7231875, 7231876 via cif-deposit CGI script.	7231875.cif