Crystallography Open Database

Information card for entry 1507487

Preview

Coordinates	1507487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Cl10 Fe2 N4 O S6
Calculated formula	C44 H32 Cl10 Fe2 N4 O S6
SMILES	[Fe](Cl)(Cl)(Cl)[Cl-].[Fe](Cl)(Cl)(Cl)[Cl-].Clc1ccccc1.Clc1ccccc1.s1c(SCCCC)cc2C(c3c(c12)sc(c3)c1sc2c(c1)C(c1c2sc(SCCCC)c1)=C(C#N)C#N)=C(C#N)C#N.O
Title of publication	Cyclopentadithiophene (CPDT) dimer dication: bipolaron model for quaterthiophenes.
Authors of publication	Kozaki, M.; Yonezawa, Y.; Okada, K.
Journal of publication	Organic letters
Year of publication	2002
Journal volume	4
Journal issue	25
Pages of publication	4535 - 4538
a	13.844 ± 0.001 Å
b	13.846 ± 0.001 Å
c	18.7 ± 0.002 Å
α	71.71 ± 0.01°
β	71.68 ± 0.01°
γ	60.87 ± 0.01°
Cell volume	2916 ± 0.5 Å³
Cell temperature	173.2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	1.238
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507487.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507487.cif
54003	2012-04-20	cif/ Adding structures of 1507486, 1507487 via cif-deposit CGI script.	1507487.cif