Crystallography Open Database

Information card for entry 1515470

Preview

Coordinates	1515470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77.5 H86 Cl10.2 S10
Calculated formula	C77.47 H86 Cl10.192 S10
Title of publication	Molecular and electronic structure of cyclo[10]thiophene in various oxidation states: polaron pair vs. bipolaron
Authors of publication	Zhang, Fan; Götz, Günther; Mena-Osteritz, Elena; Weil, Matthias; Sarkar, Biprajit; Kaim, Wolfgang; Bäuerle, Peter
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	4
Pages of publication	781
a	11.0629 ± 0.0004 Å
b	13.661 ± 0.0005 Å
c	15.0564 ± 0.0006 Å
α	93.282 ± 0.002°
β	107.469 ± 0.002°
γ	106.87 ± 0.002°
Cell volume	2050.98 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1242
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 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.	1515470.cif
111821	2014-04-28	cif/ Adding structures of 1515470 via cif-deposit CGI script.	1515470.cif