Crystallography Open Database

Information card for entry 1503737

Preview

Coordinates	1503737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28
Calculated formula	C42 H28
SMILES	c12cccc3cc4cccc(c4c(c13)CCC)C#CC#Cc1cccc3cc4cccc(c4c(c13)CCC)C#CC#C2
Title of publication	Stereogenic motif consisting of rigid ring and intraannular chains: isolation and structures of stereoisomers of 9-alkyl-1,8-anthrylene-butadiynylene cyclic dimers.
Authors of publication	Toyota, Shinji; Onishi, Hiroyuki; Kawai, Yoshihiro; Morimoto, Takaaki; Miyahara, Hiroaki; Iwanaga, Tetsuo; Wakamatsu, Kan
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	321 - 324
a	16.753 ± 0.004 Å
b	17.878 ± 0.005 Å
c	18.941 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5673 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1694
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1503737.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503737.cif
39033	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503735, 1503736, 1503737 via cif-deposit CGI script.	1503737.cif