Crystallography Open Database

Information card for entry 7061044

Preview

Coordinates	7061044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H38 Cl2 N4
Calculated formula	C56 H38 Cl2 N4
SMILES	n1(c2c(nc1c1cnccc1)c1c(c3c2cccc3)cccc1)c1ccc(C(=C\c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)\C#N)cc1.ClCCl
Title of publication	Multi-stimuli responsive properties and structure–property studies of tetraphenylethylene functionalized arylimidazole derivatives
Authors of publication	Guo, Shengmei; Zhang, Gaobin; Chen, Fangjie; Ni, Yingyong; Huang, Jianyan; Kong, Lin; Yang, Jiaxiang
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	45
Pages of publication	21327 - 21333
a	12.057 Å
b	12.616 Å
c	16.803 Å
α	70.51°
β	86.9°
γ	64.39°
Cell volume	2160.51 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271200 (current)	2021-12-07	cif/ Updating files of 7061043, 7061044 Original log message: Adding full bibliography for 7061043--7061044.cif.	7061044.cif
270289	2021-11-04	cif/ Adding structures of 7061043, 7061044 via cif-deposit CGI script.	7061044.cif