Crystallography Open Database

Information card for entry 1553550

Preview

Coordinates	1553550.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	jm192.1
Formula	C36 H32 Br2
Calculated formula	C36 H32 Br2
SMILES	c1(cc2c(C3=C(c4cc(Br)ccc4C3=C2c2ccc(cc2)C(C)(C)C)c2ccc(C(C)(C)C)cc2)cc1)Br
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	10.0648 ± 0.0005 Å
b	11.6684 ± 0.0006 Å
c	12.2462 ± 0.0006 Å
α	77.981 ± 0.002°
β	86.017 ± 0.002°
γ	79.287 ± 0.002°
Cell volume	1381.44 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1553550.cif