Crystallography Open Database

Information card for entry 7247111

Preview

Coordinates	7247111.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4Py-TP-BT
Chemical name	5-(4-pyridyl)-2-(thiopyran-4-ylidene)-1,3-benzodithiole
Formula	C17 H11 N S3
Calculated formula	C17 H11 N S3
SMILES	S1c2c(SC1=C1C=CSC=C1)ccc(c1ccncc1)c2
Title of publication	Synthesis, crystal structures and semiconductor properties of 2-(thiopyran-4-ylidene)-1,3-benzodithioles with an aryl substituent
Authors of publication	Nishimoto, Hiroshi; Kawase, Takeshi; Nishida, Jun-ichi
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	34
Pages of publication	4856 - 4863
a	6.1579 ± 0.0003 Å
b	7.5864 ± 0.0004 Å
c	31.1475 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1455.1 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1111
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation probe	x-ray
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
286123 (current)	2023-09-05	cif/ Updating files of 7247110, 7247111 Original log message: Adding full bibliography for 7247110--7247111.cif.	7247111.cif
285375	2023-07-29	cif/ Adding structures of 7247110, 7247111 via cif-deposit CGI script.	7247111.cif