Crystallography Open Database

Information card for entry 4516929

Preview

Coordinates	4516929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H98 F6 N8 O10 Si
Calculated formula	C62 H98 F6 N8 O10 Si
SMILES	CCCC[N+](CCCC)(CCCC)CCCC.[Si](F)(F)(F)(F)([F-])[F-].c1(ccc(cc1)N(=O)=O)NC(=O)Nc1ccc(C(=O)OC)cc1.c1(ccc(cc1)C(=O)OC)NC(=O)Nc1ccc(cc1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC
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	13.6859 ± 0.0006 Å
b	17.7916 ± 0.0007 Å
c	30.7988 ± 0.0014 Å
α	93.988 ± 0.004°
β	96.865 ± 0.004°
γ	109.357 ± 0.004°
Cell volume	6976.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1709
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4516929.cif