Crystallography Open Database

Information card for entry 7112214

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Structure parameters

Formula	C33 H22 Cl2 S8
Calculated formula	C33 H22 Cl2 S8
SMILES	ClCCl.S1CCSC2=C1SC(S2)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C1SC2=C(S1)SCCS2
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	8.1706 ± 0.0016 Å
b	17.012 ± 0.003 Å
c	23.309 ± 0.005 Å
α	90°
β	91.9 ± 0.03°
γ	90°
Cell volume	3238.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112214.cif
180236	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.	7112214.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112214.cif
108189	2014-03-28	cif/ Adding structures of 7112214, 7112215 via cif-deposit CGI script.	7112214.cif