Crystallography Open Database

Information card for entry 7249704

Preview

Coordinates	7249704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H68 N4 O12 S4
Calculated formula	C79 H68 N4 O12 S4
Title of publication	Tetraphenylethylene-based blue light-emitting organic salt crystals
Authors of publication	Hu, Huifen; Yan, Yukun; Yang, Chengling; Wang, Wei
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	5
Pages of publication	625 - 633
a	14.5199 ± 0.0005 Å
b	18.0137 ± 0.0006 Å
c	20.551 ± 0.0007 Å
α	104.206 ± 0.002°
β	98.769 ± 0.002°
γ	97.896 ± 0.002°
Cell volume	5063.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1182
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.3047
Weighted residual factors for all reflections included in the refinement	0.3251
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298184 (current)	2025-03-04	cif/ Updating files of 7249703, 7249704, 7249705, 7249706 Original log message: Adding full bibliography for 7249703--7249706.cif.	7249704.cif
296898	2024-12-18	cif/ Adding structures of 7249703, 7249704, 7249705, 7249706 via cif-deposit CGI script.	7249704.cif