Crystallography Open Database

Information card for entry 1549865

Preview

Coordinates	1549865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.33333 H18.66667 Cl0.66667 S2
Calculated formula	C34 H18 S2
SMILES	c12c3ccccc3c3c(c1c1ccccc1s2)c1c(cc3)c2ccccc2c2c1c1ccccc1s2
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	9.2129 ± 0.0016 Å
b	21.272 ± 0.004 Å
c	36.423 ± 0.006 Å
α	90°
β	91.73 ± 0.011°
γ	90°
Cell volume	7135 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1662
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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.	1549865.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1549865.cif
210246	2018-08-31	cif/ Adding structures of 1549863, 1549864, 1549865 via cif-deposit CGI script.	1549865.cif