Crystallography Open Database

Information card for entry 7243612

Preview

Coordinates	7243612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl2 N2 O4
Calculated formula	C14 H12 Cl2 N2 O4
SMILES	Clc1cc(Cl)ccc1OCC(=O)O.O=C(N)c1ccncc1
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	3.9581 ± 0.0002 Å
b	10.518 ± 0.0006 Å
c	17.6996 ± 0.001 Å
α	79.048 ± 0.005°
β	84.886 ± 0.004°
γ	85.843 ± 0.004°
Cell volume	719.39 ± 0.07 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7243612.cif
269298	2021-09-25	cif/ Adding structures of 7243608, 7243609, 7243610, 7243611, 7243612 via cif-deposit CGI script.	7243612.cif