Crystallography Open Database

Information card for entry 4501874

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Structure parameters

Formula	C21 H29 N5 S2
Calculated formula	C21 H29 N5 S2
SMILES	S=C(Nc1ccccc1)NCCCN(CCCNC(=S)Nc1ccccc1)C
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	7.514 ± 0.0007 Å
b	16.7692 ± 0.0015 Å
c	18.0518 ± 0.0017 Å
α	90°
β	92.693 ± 0.001°
γ	90°
Cell volume	2272.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0471
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501874.cif
179549	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.	4501874.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501874.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.	4501874.cif