Crystallography Open Database

Information card for entry 4505197

Preview

Coordinates	4505197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 N4 S2
Calculated formula	C21 H34 N4 S2
SMILES	c1c(CNC(=S)NCCCC)cc(C(C)C)cc1CNC(=S)NCCCC
Title of publication	Crystal Engineering with Bis(thiourea) Derivatives†
Authors of publication	Succaw, Gary L.; Weakley, Timothy J. R.; Han, Fusan; Doxsee, Kenneth M.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	6
Pages of publication	2288
a	16.854 ± 0.003 Å
b	16.854 ± 0.003 Å
c	18.943 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5380.9 ± 1.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2348
Weighted residual factors for all reflections included in the refinement	0.2567
Goodness-of-fit parameter for all reflections included in the refinement	1.283
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
179586 (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 4/50/51.	4505197.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505197.cif
50204	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505189, 4505190, 4505191, 4505192, 4505193, 4505194, 4505195, 4505196, 4505197, 4505198, 4505199, 4505200, 4505201, 4505202 via cif-deposit CGI script.	4505197.cif