Crystallography Open Database

Information card for entry 1503958

Preview

Coordinates	1503958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H102 Cl6 O4 S8
Calculated formula	C74 H102 Cl6 O4 S8
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.S1C(SC(=C1SC)SC)=C1C#Cc2cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc2C#CC(C#Cc2cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc2C#C1)=C1SC(=C(S1)SC)SC
Title of publication	Planar acetylene-expanded TTFAQ analogues.
Authors of publication	Chen, Guang; Dawe, Louise; Wang, Li; Zhao, Yuming
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2736 - 2739
a	13.756 ± 0.003 Å
b	16.679 ± 0.004 Å
c	19.491 ± 0.004 Å
α	97.186 ± 0.003°
β	107.111 ± 0.003°
γ	107.699 ± 0.003°
Cell volume	3957.1 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1503958.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503958.cif
39216	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503958 via cif-deposit CGI script.	1503958.cif