Crystallography Open Database

Information card for entry 7113454

Preview

Coordinates	7113454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 N3 O7
Calculated formula	C9 H7 N3 O7
SMILES	c1cc(cc(c1NC(=O)C(=O)OC)N(=O)=O)N(=O)=O
Title of publication	The first observation of nitrogen‒carbonyl bonding: self-assembly of N-oxalyl 2,4-dinitroanilide assisted by a weak N⋯O=C interaction
Authors of publication	Yin, Zhenming; Jiang, Ling; He, Jiaqi; Cheng, Jin-Pei
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	18
Pages of publication	2326 - 2327
a	12.81 ± 0.003 Å
b	4.645 ± 0.002 Å
c	18.34 ± 0.005 Å
α	90°
β	99.33 ± 0.01°
γ	90°
Cell volume	1076.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2132
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104783
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210631 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7104783, 7113454. Marking entry 7113454 as a duplicate of entry 7104783.	7113454.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113454.cif
115074	2014-06-02	cif/ Adding structures of 7113454 via cif-deposit CGI script.	7113454.cif