Crystallography Open Database

Information card for entry 7247431

Preview

Coordinates	7247431.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-(pyren-1-yl)phenyl)benzo[d]thiazole
Formula	C29 H17 N S
Calculated formula	C29 H17 N S
SMILES	s1c(nc2c1cccc2)c1ccc(c2c3c4c5c(cc3)cccc5ccc4cc2)cc1
Title of publication	Constructing a pyrene-based dimer in a crystal by adjusting the steric hindrance over the pyrene plane
Authors of publication	Xia, Zhou-An; Zhang, Xiangyu; Xi, Chang; Bai, Qing; Liu, Haichao; Zhang, Shi-Tong; Yang, Bing
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	41
Pages of publication	5802 - 5809
a	7.731 ± 0.0006 Å
b	8.1036 ± 0.0005 Å
c	32.103 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2011.2 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
287331 (current)	2023-11-06	cif/ Updating files of 7247429, 7247430, 7247431 Original log message: Adding full bibliography for 7247429--7247431.cif.	7247431.cif
286473	2023-09-23	cif/ Adding structures of 7247429, 7247430, 7247431 via cif-deposit CGI script.	7247431.cif