Crystallography Open Database

Information card for entry 4132222

Preview

Coordinates	4132222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl N O4
Calculated formula	C14 H12 Cl N O4
SMILES	c1(cc(ccc1)O)C(=O)O.c1(ccc(cc1)C(=O)N)Cl
Title of publication	Acid···Amide Supramolecular Synthon in Cocrystals: From Spectroscopic Detection to Property Engineering.
Authors of publication	Saha, Subhankar; Desiraju, Gautam R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6361 - 6373
a	3.909 ± 0.007 Å
b	13.08 ± 0.02 Å
c	13.52 ± 0.02 Å
α	105.33 ± 0.03°
β	90.581 ± 0.016°
γ	92.2 ± 0.03°
Cell volume	666 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.098
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2293
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
242230 (current)	2019-11-26	cif/ Adding structures of 4132209, 4132210, 4132211, 4132212, 4132213, 4132214, 4132215, 4132216, 4132217, 4132218, 4132219, 4132220, 4132221, 4132222, 4132223, 4132224, 4132225, 4132226, 4132227, 4132228 via cif-deposit CGI script.	4132222.cif