Crystallography Open Database

Information card for entry 8103365

Preview

Coordinates	8103365.cif
External links	PubChem

Structure parameters

Formula	C14 H13 N3 O4
Calculated formula	C14 H13 N3 O4
SMILES	c1ccccc1N(CC)c1c(cc(cc1)N(=O)=O)N(=O)=O
Title of publication	Crystal structure of 2,4-dinitro-N,N-ethylphenylaniline, C14H13N3O4
Authors of publication	Jian-Guo Wang; Ying-Quan Zou
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	177
a	8.0781 ± 0.0011 Å
b	16.109 ± 0.002 Å
c	10.6222 ± 0.0013 Å
α	90°
β	102.001 ± 0.002°
γ	90°
Cell volume	1352.1 ± 0.3 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	0.0506
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103365.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103365.cif
62126	2012-07-07	cif/ Adding structures of 8103365 via cif-deposit CGI script.	8103365.cif