Crystallography Open Database

Information card for entry 7247181

Preview

Coordinates	7247181.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-chloroacetophenone azine
Formula	C16 H14 Cl2 N2
Calculated formula	C16 H14 Cl2 N2
SMILES	Clc1ccc(cc1)/C(=N/N=C(c1ccc(Cl)cc1)\C)C
Title of publication	Crystal environment induced symmetry reduction (CEISR): deep analysis of para-chloroacetophenone azine and generalization
Authors of publication	Bhoday, Harmeet; Yang, Kaidi; Kelley, Steven P.; Glaser, Rainer
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	33
Pages of publication	4638 - 4657
a	15.0686 ± 0.0006 Å
b	9.1426 ± 0.0004 Å
c	10.3068 ± 0.0004 Å
α	90°
β	93.7551 ± 0.0013°
γ	90°
Cell volume	1416.88 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0543
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
286106 (current)	2023-09-05	cif/ Updating files of 7247179, 7247180, 7247181, 7247182 Original log message: Adding full bibliography for 7247179--7247182.cif.	7247181.cif
285613	2023-08-11	cif/ Adding structures of 7247179, 7247180, 7247181, 7247182 via cif-deposit CGI script.	7247181.cif