Crystallography Open Database

Information card for entry 8106196

Preview

Coordinates	8106196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N4 O2 S2
Calculated formula	C28 H30 N4 O2 S2
SMILES	S=C(OCC)Nc1ccccc1.S=C(OCC)Nc1ccccc1.n1ccc(cc1)c1ccncc1
Title of publication	Crystal structure of the bis((E)-O-ethyl-N-phenylthiocarbamate) – 4,4′-bipyridine co-crystal (2/1), C28H30N4O2S2
Authors of publication	Yeo, Chien Ing; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	3
Pages of publication	499 - 501
a	10.145 ± 0.0006 Å
b	11.6401 ± 0.0011 Å
c	11.8506 ± 0.001 Å
α	102.85 ± 0.008°
β	105.028 ± 0.006°
γ	94.135 ± 0.006°
Cell volume	1305.14 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279459 (current)	2022-11-22	cif/ Adding structures of 8106196 via cif-deposit CGI script.	8106196.cif