Crystallography Open Database

Information card for entry 7243609

Preview

Coordinates	7243609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Cl2 N2 O3
Calculated formula	C13 H12 Cl2 N2 O3
SMILES	Clc1ccc(OCC(=O)[O-])c(Cl)c1.Nc1[nH+]cccc1
Title of publication	Intermolecular interactions and solubility behavior of multicomponent crystal forms of 2,4-D: design, structure analysis, and solid-state characterization
Authors of publication	Fang, Lan; Xiao, Yuntian; Zhang, Chengtian; Gao, Zhenguo; Wu, Songgu; Gong, Junbo; Rohani, Sohrab
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	43
Pages of publication	7615 - 7627
a	11.1527 ± 0.0007 Å
b	5.1499 ± 0.0003 Å
c	24.1986 ± 0.0012 Å
α	90°
β	94.245 ± 0.005°
γ	90°
Cell volume	1386.04 ± 0.14 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
271163 (current)	2021-12-07	cif/ Updating files of 7243608, 7243609, 7243610, 7243611, 7243612 Original log message: Adding full bibliography for 7243608--7243612.cif.	7243609.cif
269298	2021-09-25	cif/ Adding structures of 7243608, 7243609, 7243610, 7243611, 7243612 via cif-deposit CGI script.	7243609.cif