Crystallography Open Database

Information card for entry 7247430

Preview

Coordinates	7247430.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2-(pyren-1-yl)phenyl)benzo[d]thiazole
Formula	C29 H17 N S
Calculated formula	C29 H17 N S
SMILES	s1c(nc2c1cccc2)c1c(c2c3c4c(cc2)ccc2c4c(cc3)ccc2)cccc1
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	13.152 ± 0.0005 Å
b	14.0836 ± 0.0005 Å
c	12.0152 ± 0.0005 Å
α	90°
β	115.009 ± 0.001°
γ	90°
Cell volume	2016.88 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.0596
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7247430.cif
286473	2023-09-23	cif/ Adding structures of 7247429, 7247430, 7247431 via cif-deposit CGI script.	7247430.cif