Crystallography Open Database

Information card for entry 1503391

Preview

Coordinates	1503391.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-(3-Ethynylphenyl)-2,3,4,5,6-pentaphenylbenzene
Chemical name	1-(3-Ethynylphenyl)-2,3,4,5,6-pentaphenylbenzene
Formula	C44 H30
Calculated formula	C44 H30
SMILES	c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1cc(ccc1)C#C)c1ccccc1)c1ccccc1
Title of publication	Hexaphenylbenzenes as potential acetylene sponges.
Authors of publication	Gagnon, Eric; Rochefort, Alain; Métivaud, Valérie; Wuest, James D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	380 - 383
a	11.5889 ± 0.0005 Å
b	21.2681 ± 0.0009 Å
c	12.6708 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3123 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1503391.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503391.cif
37264	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503391 via cif-deposit CGI script.	1503391.cif