Crystallography Open Database

Information card for entry 7218967

Preview

Coordinates	7218967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N O4
Calculated formula	C8 H7 N O4
SMILES	c1(cc(c(N(=O)=O)cc1)C)C(=O)O
Title of publication	IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons
Authors of publication	Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1273
a	7.463 Å
b	7.747 Å
c	15.435 Å
α	94.52°
β	97.04°
γ	117.68°
Cell volume	774.89 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.231
Weighted residual factors for all reflections included in the refinement	0.2758
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218967.cif
133205	2015-03-06	cif/ Updating files of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 Original log message: Adding full bibliography for 7218966--7218974.cif.	7218967.cif
128034	2014-12-02	cif/ Adding structures of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 via cif-deposit CGI script.	7218967.cif