Crystallography Open Database

Information card for entry 1553551

Preview

Coordinates	1553551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Br2
Calculated formula	C34 H28 Br2
SMILES	Brc1ccc2C3C(c4ccc(Br)cc4C=3c3c(cc(cc3C)C)C)=C(c2c1)c1c(cc(cc1C)C)C
Title of publication	Donor- and acceptor-functionalized dibenzo[a,e]pentalenes: modulation of the electronic band gap
Authors of publication	Wilbuer, J.; Grenz, D. C.; Schnakenburg, G.; Esser, B.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	658
a	11.131 ± 0.0004 Å
b	10.249 ± 0.0003 Å
c	11.763 ± 0.0004 Å
α	90°
β	101.301 ± 0.002°
γ	90°
Cell volume	1315.92 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
235123 (current)	2019-11-23	cif/ Adding structures of 1553547, 1553548, 1553549, 1553550, 1553551, 1553552 via cif-deposit CGI script.	1553551.cif