Crystallography Open Database

Information card for entry 4505365

Preview

Coordinates	4505365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H71 N13 S4
Calculated formula	C58 H71 N13 S4
Title of publication	Vanishing Polymorphism of (2E)-2-Cyano-3-[4-(Diethylamino)phenyl]prop-2-enethioamide: X-ray Structural Study and Polymorph Prediction
Authors of publication	Timofeeva, Tatiana V.; Kinnibrugh, Tiffany; Borbulevych, Oleg Ya.; Averkiev, Boris B.; Nesterov, Vladimir N.; Sloan, Andreanne; Antipin, Mikhail Yu.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1265
a	39.37 ± 0.008 Å
b	8.88 ± 0.0018 Å
c	17.056 ± 0.003 Å
α	90°
β	101.19 ± 0.03°
γ	90°
Cell volume	5850 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
179588 (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 4/50/53.	4505365.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505365.cif
51403	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505363, 4505364, 4505365 via cif-deposit CGI script.	4505365.cif