Crystallography Open Database

Information card for entry 4516925

Preview

Coordinates	4516925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N4 O6
Calculated formula	C18 H20 N4 O6
SMILES	c1c(ccc(C(=O)OC)c1)NC(=O)Nc1ccc(cc1)N(=O)=O.C(=O)N(C)C
Title of publication	Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
Authors of publication	Tarai, Arup; Baruah, Jubaraj B.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	10
Pages of publication	6991 - 7001
a	7.7434 ± 0.0003 Å
b	12.1722 ± 0.0005 Å
c	20.2617 ± 0.0007 Å
α	95.227 ± 0.003°
β	93.915 ± 0.002°
γ	98.882 ± 0.002°
Cell volume	1872.41 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1107
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
239635 (current)	2019-11-24	cif/ Adding structures of 4516925, 4516926, 4516927, 4516928, 4516929 via cif-deposit CGI script.	4516925.cif