Crystallography Open Database

Information card for entry 1561075

Preview

Coordinates	1561075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N4 O5 S2
Calculated formula	C24 H32 N4 O5 S2
SMILES	c1([nH+]c2c(s1)cccc2)N.O=C([O-])CCCCCCCCC(=O)[O-].O.c1([nH+]c2c(s1)cccc2)N
Title of publication	Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals
Authors of publication	Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar
Journal of publication	Journal of Solid State Chemistry
Year of publication	2018
Journal volume	263
Pages of publication	231 - 238
a	17.5177 ± 0.001 Å
b	12.7308 ± 0.0006 Å
c	12.3649 ± 0.0007 Å
α	90°
β	106.203 ± 0.006°
γ	90°
Cell volume	2648 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0582
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263084 (current)	2021-03-17	cif/ Adding structures of 1561070, 1561071, 1561072, 1561073, 1561074, 1561075, 1561076, 1561077, 1561078 via cif-deposit CGI script.	1561075.cif