Crystallography Open Database

Information card for entry 4132217

Preview

Coordinates	4132217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N4 O10
Calculated formula	C14 H12 N4 O10
SMILES	O.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)N.c1(cccc(c1)N(=O)=O)C(=O)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	7.033 ± 0.004 Å
b	8.877 ± 0.005 Å
c	27.155 ± 0.016 Å
α	90°
β	91.544 ± 0.007°
γ	90°
Cell volume	1694.7 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	4132217.cif