Crystallography Open Database

Information card for entry 7224174

Preview

Coordinates	7224174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 N14 S4
Calculated formula	C22 H40 N14 S4
SMILES	C(=S)(N)N.S=C(N)N.c1(cnc(cn1)C)C.c1nc(cnc1C)C.C(=S)(N)N.C(=S)(N)N.c1(cnc(cn1)C)C
Title of publication	Single crystals that spontaneously spawn other single crystals: a ternary and a binary adduct of thiourea and 2,5-dimethylpyrazine
Authors of publication	Taouss, Christina; Döring, Cindy; Jones, Peter G.; Pinkert, Lukas; Strey, Mark
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	1842
a	7.9939 ± 0.0002 Å
b	9.0331 ± 0.0004 Å
c	11.1337 ± 0.0005 Å
α	89.976 ± 0.004°
β	83.248 ± 0.003°
γ	85.245 ± 0.003°
Cell volume	795.6 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0499
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
177742 (current)	2016-03-05	cif/ Updating files of 7224174, 7224175, 7224176 Original log message: Adding full bibliography for 7224174--7224176.cif.	7224174.cif
176306	2016-02-10	cif/ Adding structures of 7224174, 7224175, 7224176 via cif-deposit CGI script.	7224174.cif