Crystallography Open Database

Information card for entry 7240817

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Structure parameters

Common name	N-(2-Hydroxy-5-chlorobenzylidene)-4-chloroaniline
Chemical name	N-(5?-chlorosalicylidene)-4-chloroaniline
Formula	C13 H9 Cl2 N O
Calculated formula	C13 H9 Cl2 N O
SMILES	Oc1ccc(cc1/C=N/c1ccc(cc1)Cl)Cl
Title of publication	Seed-triggered solid-to-solid transformation between color polymorphs: Striking differences between quasi-isomorphous crystals of dichloro-substituted salicylideneaniline regioisomers
Authors of publication	Zhang, Zaixiang; SUZUKI, Masahiro; YANG, Yu; Yoshikawa, Isao; Yin, Qiuxiang; Houjou, Hirohiko
Journal of publication	CrystEngComm
Year of publication	2020
a	20.427 ± 0.006 Å
b	4.5728 ± 0.0013 Å
c	12.101 ± 0.004 Å
α	90°
β	92.301 ± 0.005°
γ	90°
Cell volume	1129.4 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0395
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240817.cif
253704	2020-07-04	cif/ Adding structures of 7240815, 7240816, 7240817 via cif-deposit CGI script.	7240817.cif