Crystallography Open Database

Information card for entry 1520159

1520158 << 1520159 >> 1520160

Preview

Coordinates	1520159.cif
External links	PubChem

Structure parameters

Chemical name	4-chloroaniline
Formula	C6 H6 Cl N
Calculated formula	C6 H6 Cl N
SMILES	c1(ccc(Cl)cc1)N
Title of publication	4-Chloroaniline - C6H6ClN
Authors of publication	Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	695
a	8.5936 ± 0.0002 Å
b	7.2391 ± 0.0002 Å
c	9.1897 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	571.69 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520159.cif
137600	2015-06-01	cif/ Adding structures of 1520159 via cif-deposit CGI script.	1520159.cif