Crystallography Open Database

Information card for entry 7112215

Preview

Coordinates	7112215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H20 S8
Calculated formula	C92 H20 S8
Title of publication	Supramolecular association behavior of a strong C60 receptor with conjugated pentacene and tetrathiafulvalene moieties in solution and in the solid state
Authors of publication	Zhongmin Zhou; Yunke Qin; Wei Xu; Daoben Zhu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4082
a	15.613 ± 0.003 Å
b	16.742 ± 0.003 Å
c	21.236 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5550.9 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0953
Weighted residual factors for significantly intense reflections	0.2419
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112215.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112215.cif
108189	2014-03-28	cif/ Adding structures of 7112214, 7112215 via cif-deposit CGI script.	7112215.cif