Crystallography Open Database

Information card for entry 7244041

Preview

Coordinates	7244041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 Cl4 N3 O4
Calculated formula	C28 H25 Cl4 N3 O4
SMILES	Clc1c(Nc2c(cccc2)C(=O)O)c(Cl)ccc1.Clc1c(Nc2c(cccc2)C(=O)[O-])c(Cl)ccc1.[NH2+](C)C
Title of publication	Polymorphism and cocrystal salt formation of 2-((2,6-dichlorophenyl)amino)benzoic acid, harvest of a second form of 2-((2,6-dimethylphenyl)amino)benzoic acid, and isomorphism between the two systems
Authors of publication	Zhoujin, Yunping; Li, Yuping; Zhang, Mingtao; Parkin, Sean; Guo, Ju; Li, Tonglei; Yu, Faquan; Long, Sihui
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	3
Pages of publication	681 - 690
a	14.2255 ± 0.0002 Å
b	24.628 ± 0.0003 Å
c	8.1632 ± 0.0001 Å
α	90°
β	99.282 ± 0.001°
γ	90°
Cell volume	2822.49 ± 0.06 Å³
Cell temperature	259.6 ± 0.6 K
Ambient diffraction temperature	259.6 ± 0.6 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	0.0548
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272638 (current)	2022-02-04	cif/ Updating files of 7244038, 7244039, 7244040, 7244041 Original log message: Adding full bibliography for 7244038--7244041.cif.	7244041.cif
271344	2021-12-12	cif/ Adding structures of 7244038, 7244039, 7244040, 7244041 via cif-deposit CGI script.	7244041.cif