Crystallography Open Database

Information card for entry 7061427

Preview

Coordinates	7061427.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-aminoanilinium 2,4-Dichlorophenoxyacetate
Formula	C14 H14 Cl2 N2 O3
Calculated formula	C14 H14 Cl2 N2 O3
SMILES	Clc1c(OCC(=O)[O-])ccc(Cl)c1.[NH3+]c1c(N)cccc1
Title of publication	Combined virtual and experimental screening of multicomponent crystals of 2,4-dichlorophenoxyacetic acid
Authors of publication	Li, Jiulong; Li, Chang; Ji, Xu; Sun, Qin; Li, Zhi; Liu, He; Zhou, Lina; Jing, Dingding; Gong, Junbo; Chen, Wei
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	18
Pages of publication	8708 - 8719
a	13.0374 ± 0.0002 Å
b	14.47 ± 0.0002 Å
c	7.6682 ± 0.0001 Å
α	90°
β	90.162 ± 0.001°
γ	90°
Cell volume	1446.61 ± 0.04 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	0.0334
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
275804 (current)	2022-06-06	cif/ Updating files of 7061422, 7061423, 7061424, 7061425, 7061426, 7061427 Original log message: Adding full bibliography for 7061422--7061427.cif.	7061427.cif
274365	2022-04-06	cif/ Adding structures of 7061422, 7061423, 7061424, 7061425, 7061426, 7061427 via cif-deposit CGI script.	7061427.cif