Crystallography Open Database

Information card for entry 7234594

Preview

Coordinates	7234594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DTID-Hep2, Form 1
Chemical name	2,6-di(thiophen-2-yl)-s-indacene-1,5-dione-3,7-diyl diheptanoate
Formula	C60 H40 N O S
Calculated formula	C68 H64 O12 S4
Title of publication	Thermally induced reversible solid-state transformation of novel s-indacene 1,3,5,7-tetraone derivatives
Authors of publication	Xiaoqin Shen; Yonghao Zheng; Fred Wudl
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	2427 - 2431
a	17.656 ± 0.006 Å
b	5.5064 ± 0.0019 Å
c	15.448 ± 0.006 Å
α	90°
β	90.25 ± 0.02°
γ	90°
Cell volume	1501.9 ± 0.9 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
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	0.1628
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.743
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
219334 (current)	2019-10-14	cif/ Adding structures of 7234594, 7234595, 7234596 via cif-deposit CGI script.	7234594.cif