Crystallography Open Database

Information card for entry 7060686

Preview

Coordinates	7060686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H27 N3
Calculated formula	C38 H27 N3
SMILES	n1c(c(nc2c1ccc(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c2)c1ccccc1)c1ccccc1
Title of publication	Light-emitting analogues based on triphenylamine modified quinoxaline and pyridine[2,3-b]pyrazine exhibiting different mechanochromic luminescence
Authors of publication	Ge, Yuxi; Huang, Bin
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	25
Pages of publication	11304 - 11312
a	19.2475 ± 0.0018 Å
b	8.936 ± 0.0008 Å
c	18.0898 ± 0.0019 Å
α	90°
β	117.001 ± 0.003°
γ	90°
Cell volume	2772.2 ± 0.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
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	0.0921
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
267222 (current)	2021-07-05	cif/ Updating files of 7060684, 7060685, 7060686, 7060687 Original log message: Adding full bibliography for 7060684--7060687.cif.	7060686.cif
265400	2021-05-21	cif/ Adding structures of 7060684, 7060685, 7060686, 7060687 via cif-deposit CGI script.	7060686.cif