Crystallography Open Database

Information card for entry 1550723

Preview

Coordinates	1550723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 O2 Si
Calculated formula	C31 H28 O2 Si
SMILES	[Si](C)(C#CC1(OC)c2cc3c(cccc3)cc2C(OC)(C#C)c2cc3ccccc3cc12)(C)C
Title of publication	Davydov splitting and singlet fission in excitonically coupled pentacene dimers
Authors of publication	Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes; Thiel, Dominik; Guldi, Rebecca; Hampel, Frank; Kahnt, Axel; Clark, Timothy; Guldi, Dirk Michael; Tykwinski, Rik R.
Journal of publication	Chemical Science
Year of publication	2019
a	18.0943 ± 0.0005 Å
b	8.83112 ± 0.00019 Å
c	17.4814 ± 0.0005 Å
α	90°
β	114.242 ± 0.004°
γ	90°
Cell volume	2547.08 ± 0.14 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.057
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214028 (current)	2019-03-07	cif/ Adding structures of 1550721, 1550722, 1550723, 1550724 via cif-deposit CGI script.	1550723.cif