Crystallography Open Database

Information card for entry 1560127

Preview

Coordinates	1560127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H20.5 Cl0.5 O S2
Calculated formula	C33 H20.5 Cl0.5 O S2
SMILES	s1c(C2(c3c(C(=O)c4cc5ccccc5cc24)cc2ccccc2c3)c2sccc2)ccc1.Clc1ccccc1
Title of publication	Novel butterfly-shaped organic semiconductor and single-walled carbon nanotube composites for high performance thermoelectric generators
Authors of publication	Wei, Lai; Huang, Hongfeng; Gao, Chunmei; Liu, Danqing; Wang, Lei
Journal of publication	Materials Horizons
Year of publication	2021
Journal volume	8
Journal issue	4
Pages of publication	1207 - 1215
a	11.127 ± 0.002 Å
b	15.964 ± 0.003 Å
c	16.195 ± 0.003 Å
α	73.91 ± 0.03°
β	72.41 ± 0.03°
γ	73.02 ± 0.03°
Cell volume	2565.8 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1718
Residual factor for significantly intense reflections	0.1582
Weighted residual factors for significantly intense reflections	0.5024
Weighted residual factors for all reflections included in the refinement	0.5178
Goodness-of-fit parameter for all reflections included in the refinement	4.515
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
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1560127.cif
264969	2021-05-05	cif/ Updating files of 1560127, 1560128 Original log message: Adding full bibliography for 1560127--1560128.cif.	1560127.cif
261099	2021-01-21	cif/ Adding structures of 1560127, 1560128 via cif-deposit CGI script.	1560127.cif