Crystallography Open Database

Information card for entry 1549863

Preview

Coordinates	1549863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 Br2
Calculated formula	C42 H28 Br2
SMILES	c1(ccc(cc1)c1ccccc1c1ccc(cc1)c1ccccc1c1ccc(cc1)c1ccccc1c1ccc(cc1)Br)Br
Title of publication	Alternating oligo(<i>o</i>,<i>p</i>-phenylenes) <i>via</i> ruthenium catalyzed diol-diene benzannulation: orthogonality to cross-coupling enables <i>de novo</i> nanographene and PAH construction.
Authors of publication	Kasun, Zachary A.; Sato, Hiroki; Nie, Jing; Mori, Yasuyuki; Bender, Jon A.; Roberts, Sean T.; Krische, Michael J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	40
Pages of publication	7866 - 7873
a	9.928 ± 0.002 Å
b	11.964 ± 0.003 Å
c	13.33 ± 0.004 Å
α	91.365 ± 0.008°
β	90.705 ± 0.008°
γ	93.476 ± 0.006°
Cell volume	1579.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1287
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
228773 (current)	2019-11-17	cif/ Updating files of 1549863, 1549864, 1549865 Original log message: Adding full bibliography for 1549863--1549865.cif.	1549863.cif
210246	2018-08-31	cif/ Adding structures of 1549863, 1549864, 1549865 via cif-deposit CGI script.	1549863.cif