Crystallography Open Database

Information card for entry 4002843

Preview

Coordinates	4002843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H157.5 N6 S9
Calculated formula	C144 H157.5 N6 S9
Title of publication	Unique Reversible Crystal-to-Crystal Phase Transition—Structural and Functional Properties of Fused Ladder Thienoarenes
Authors of publication	Abe, Yuichiro; Savikhin, Victoria; Yin, Jun; Grimsdale, Andrew C.; Soci, Cesare; Toney, Michael F.; Lam, Yeng Ming
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	18
Pages of publication	7686
a	23.7318 ± 0.001 Å
b	27.7793 ± 0.0013 Å
c	38.156 ± 0.0017 Å
α	90°
β	100.061 ± 0.002°
γ	90°
Cell volume	24767.6 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1858
Residual factor for significantly intense reflections	0.1678
Weighted residual factors for significantly intense reflections	0.4527
Weighted residual factors for all reflections included in the refinement	0.4741
Goodness-of-fit parameter for all reflections included in the refinement	2.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201745 (current)	2017-10-05	cif/ Updating files of 4002843 Original log message: Adding full bibliography for 4002843.cif.	4002843.cif
200369	2017-09-09	cif/ Adding structures of 4002843 via cif-deposit CGI script.	4002843.cif