Crystallography Open Database

Information card for entry 7243608

Preview

Coordinates	7243608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 Cl2 N3 O4
Calculated formula	C13 H11 Cl2 N3 O4
SMILES	Clc1c(OCC(=O)O)ccc(Cl)c1.O=C(N)c1nccnc1
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	3.8492 ± 0.0008 Å
b	25.618 ± 0.005 Å
c	15.127 ± 0.003 Å
α	90°
β	96.92 ± 0.03°
γ	90°
Cell volume	1480.8 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1424
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	7243608.cif
269298	2021-09-25	cif/ Adding structures of 7243608, 7243609, 7243610, 7243611, 7243612 via cif-deposit CGI script.	7243608.cif