Crystallography Open Database

Information card for entry 7153637

Preview

Coordinates	7153637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 N2 O S
Calculated formula	C14 H20 N2 O S
SMILES	c1(ccccc1)C(=S)NC(=O)NCCCCCC
Title of publication	Acylthioureas as anion transporters: the effect of intramolecular hydrogen bonding.
Authors of publication	Haynes, Cally J. E.; Busschaert, Nathalie; Kirby, Isabelle L.; Herniman, Julie; Light, Mark E.; Wells, Neil J.; Marques, Igor; Félix, Vítor; Gale, Philip A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	1
Pages of publication	62 - 72
a	3.9805 ± 0.0012 Å
b	21.132 ± 0.007 Å
c	16.71 ± 0.005 Å
α	90°
β	96.391 ± 0.004°
γ	90°
Cell volume	1396.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0459
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180322 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36.	7153637.cif
105750	2014-03-12	cif/ Adding structures of 7153637, 7153638, 7153639, 7153640 via cif-deposit CGI script.	7153637.cif