Crystallography Open Database

Information card for entry 7205691

7205690 << 7205691 >> 7205692

Preview

Coordinates	7205691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N3 S
Calculated formula	C8 H11 N3 S
SMILES	S=C(Nc1c(N)cccc1)NC
Title of publication	Hydrogen bonding interactions with the thiocarbonyl π-system
Authors of publication	Lenthall, Joseph T.; Foster, Jonathan A.; Anderson, Kirsty M.; Probert, Michael R.; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	3202
a	14.7266 ± 0.0006 Å
b	7.6637 ± 0.0003 Å
c	16.2667 ± 0.0007 Å
α	90°
β	105.323 ± 0.004°
γ	90°
Cell volume	1770.6 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180387 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56.	7205691.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205691.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205691.cif
20991	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205691, 7205692, 7205693, 7205694, 7205695, 7205696 via cif-deposit CGI script.	7205691.cif