Crystallography Open Database

Information card for entry 7063691

Preview

Coordinates	7063691.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SNSTPA
Formula	C48 H34 N4 S2
Calculated formula	C48 H34 N4 S2
Title of publication	Tuning the optical properties of pyrimidine-thiophene derivatives via molecular engineering
Authors of publication	Guo, Wenxiu; Ding, Huanda; Li, Aomei; Zhou, Shiyuan; Wang, Danfeng; Gu, Peiyang; Liu, Jie; Sun, Hua; Liu, Guangfeng
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	13
Pages of publication	5362 - 5368
a	9.948 ± 0.0005 Å
b	11.6335 ± 0.0005 Å
c	16.453 ± 0.0006 Å
α	86.111 ± 0.003°
β	73.614 ± 0.004°
γ	77.125 ± 0.004°
Cell volume	1780.81 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0663
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299026 (current)	2025-04-05	cif/ Updating files of 7063689, 7063690, 7063691 Original log message: Adding full bibliography for 7063689--7063691.cif.	7063691.cif
298368	2025-03-11	cif/ Adding structures of 7063689, 7063690, 7063691 via cif-deposit CGI script.	7063691.cif