Crystallography Open Database

Information card for entry 1518610

Preview

Coordinates	1518610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14
Calculated formula	C20 H14
SMILES	c1(cccc2cc3ccccc3cc12)c1ccccc1
Title of publication	C‒H arylation of triphenylene, naphthalene and related arenes using Pd/C
Authors of publication	Collins, Karl D.; Honeker, Roman; Vásquez-Céspedes, Suhelen; Tang, Dan-Tam D.; Glorius, Frank
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	1816
a	9.6321 ± 0.0001 Å
b	11.0943 ± 0.0001 Å
c	14.7022 ± 0.0001 Å
α	67.862 ± 0.001°
β	79.883 ± 0.001°
γ	69.219 ± 0.001°
Cell volume	1359 ± 0.02 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518610.cif
133122	2015-03-06	cif/ Updating files of 1518610, 1518611 Original log message: Adding full bibliography for 1518610--1518611.cif.	1518610.cif
130278	2015-02-03	cif/ Adding structures of 1518610, 1518611 via cif-deposit CGI script.	1518610.cif