Crystallography Open Database

Information card for entry 1550724

Preview

Coordinates	1550724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 O2
Calculated formula	C34 H24 O2
SMILES	C(#Cc1ccccc1)C1(c2cc3ccccc3cc2C(C#C)(c2cc3ccccc3cc12)OC)OC
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	12.2752 ± 0.0002 Å
b	12.07696 ± 0.00018 Å
c	17.4177 ± 0.0003 Å
α	90°
β	105.241 ± 0.0018°
γ	90°
Cell volume	2491.31 ± 0.07 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
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	0.0654
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1550724.cif