Crystallography Open Database

Information card for entry 4132221

Preview

Coordinates	4132221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	c1cc(ccc1C(=O)O)N.c1(ccc(cc1)C(=O)N)O
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	3.936 ± 0.005 Å
b	15.88 ± 0.02 Å
c	20.64 ± 0.03 Å
α	90°
β	90.518 ± 0.011°
γ	90°
Cell volume	1290 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1024
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4132221.cif
242230	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.	4132221.cif