Crystallography Open Database

Information card for entry 1503393

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Coordinates	1503393.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexaphenylbenzene, phenylacetylene solvate
Chemical name	Hexaphenylbenzene, phenylacetylene solvate
Formula	C92 H66
Calculated formula	C92 H66
SMILES	c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C#C
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	12.3608 ± 0.0007 Å
b	45.744 ± 0.003 Å
c	11.5273 ± 0.0007 Å
α	90°
β	100.85 ± 0.002°
γ	90°
Cell volume	6401.4 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	2
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0854
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	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.	1503393.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503393.cif
37266	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503393 via cif-deposit CGI script.	1503393.cif