Crystallography Open Database

Information card for entry 7242984

Preview

Coordinates	7242984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl2 N2 O2
Calculated formula	C21 H16 Cl2 N2 O2
SMILES	Clc1ccc(C2NC(=O)C3C=2C(=O)N(C=3c2ccc(Cl)cc2)CCC)cc1
Title of publication	Chlorinated diketopyrrolopyrrole dye exhibits a three-step polymorphic transition with thermosalient effects
Authors of publication	Kikuchi, Yusuke; Matsumoto, Shinya
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5882 - 5890
a	7.5775 ± 0.0009 Å
b	7.9456 ± 0.0008 Å
c	16.2096 ± 0.0013 Å
α	103.927 ± 0.008°
β	96.226 ± 0.008°
γ	104.186 ± 0.01°
Cell volume	903.71 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1124
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
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
268684 (current)	2021-09-06	cif/ Updating files of 7242983, 7242984, 7242985, 7242986 Original log message: Adding full bibliography for 7242983--7242986.cif.	7242984.cif
266192	2021-06-06	cif/ Adding structures of 7242983, 7242984, 7242985, 7242986 via cif-deposit CGI script.	7242984.cif