Crystallography Open Database

Information card for entry 4501872

Preview

Coordinates	4501872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 N6 S2
Calculated formula	C26 H38 N6 S2
SMILES	C1CN(CCCNC(=S)NCc2ccccc2)CCN1CCCNC(=S)NCc1ccccc1
Title of publication	A Robust Thiourea Synthon for Crystal Engineering
Authors of publication	Paisner, Kathryn; Zakharov, Lev N.; Doxsee, Kenneth M.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3757
a	7.8621 ± 0.0008 Å
b	8.9516 ± 0.0009 Å
c	10.6574 ± 0.0011 Å
α	71.844 ± 0.002°
β	75.928 ± 0.002°
γ	68.33 ± 0.002°
Cell volume	655.33 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0412
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179549 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18.	4501872.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501872.cif
36146	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501867, 4501868, 4501869, 4501870, 4501871, 4501872, 4501873, 4501874 via cif-deposit CGI script.	4501872.cif