Crystallography Open Database

Information card for entry 8102669

Preview

Coordinates	8102669.cif
External links	PubChem

Structure parameters

Chemical name	N-(2,4-dichlorobenzyl)-4-nitroaniline
Formula	C13 H10 Cl2 N2 O2
Calculated formula	C13 H10 Cl2 N2 O2
SMILES	Clc1cc(Cl)c(CNc2ccc(cc2)N(=O)=O)cc1
Title of publication	Crystal structure of N-(2,4-dichlorobenzyl)-4-nitroaniline, C13H10Cl2N2O2
Authors of publication	Heng-Yu Qian; He-Ping Li; Zhi-Gang Yin; Chun-Xia Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	253
a	10.4862 ± 0.0013 Å
b	15.742 ± 0.003 Å
c	8.0034 ± 0.0016 Å
α	90°
β	91.688 ± 0.013°
γ	90°
Cell volume	1320.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1136
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	0.768
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.	8102669.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.	8102669.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102669.cif
13408	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102669 via cif-deposit CGI script.	8102669.cif