Crystallography Open Database

Information card for entry 4127142

Preview

Structure parameters

Formula	C28 H28 Cl2 N2 O4 S2
Calculated formula	C28 H28 Cl2 N2 O4 S2
SMILES	c1(c(O)cccc1O)Cl.c1(nc(C)c(nc1C)C)C.s1cccc1c1sccc1.c1(c(cccc1O)O)Cl
Title of publication	Six-component Molecular Solids, ABC[D1-(x+y)ExFy]2.
Authors of publication	Paul, Mithun; Chakraborty, Shaunak; Desiraju, Gautam R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	8.082 ± 0.009 Å
b	21.71 ± 0.02 Å
c	11.352 ± 0.009 Å
α	90°
β	134.41 ± 0.05°
γ	90°
Cell volume	1423 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1144
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2777
Weighted residual factors for all reflections included in the refinement	0.2876
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127142.cif
206201	2018-02-06	cif/ Adding structures of 4127140, 4127141, 4127142, 4127143, 4127144, 4127145, 4127146, 4127147, 4127148, 4127149, 4127150, 4127151, 4127152, 4127153, 4127154, 4127155, 4127156, 4127157, 4127158, 4127159, 4127160, 4127161, 4127162, 4127163, 4127164, 4127165 via cif-deposit CGI script.	4127142.cif