Crystallography Open Database

Information card for entry 7240813

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Structure parameters

Chemical name	2-Chloro-4-nitroaniline
Formula	C6 H5 Cl N2 O2
Calculated formula	C6 H5 Cl N2 O2
SMILES	Clc1c(N)ccc(N(=O)=O)c1
Title of publication	Revisiting 2-chloro-4-nitroaniline: analysis of intricate supramolecular ordering of a triclinic polymorph featuring high Z value and strong second harmonic generation
Authors of publication	Medviediev, Volodymyr; Shishkina, Svitlana V.; Ribalka, Andrii; Zaręba, Jan Kazimierz; Drozd, Marek; Daszkiewicz, Marek
Journal of publication	CrystEngComm
Year of publication	2020
a	3.7755 ± 0.00019 Å
b	13.5798 ± 0.0007 Å
c	28.5543 ± 0.0014 Å
α	89.503 ± 0.004°
β	88.612 ± 0.004°
γ	86.402 ± 0.004°
Cell volume	1460.64 ± 0.13 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240813.cif
253647	2020-07-02	cif/ Adding structures of 7240813 via cif-deposit CGI script.	7240813.cif