Crystallography Open Database

Information card for entry 1504941

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Structure parameters

Formula	C41 H40 I2 O S4
Calculated formula	C41 H40 I2 O S4
SMILES	O1c2c(cc(C(C)(C)C)cc2C(C)(C)c2cc(C(C)(C)C)cc(c12)c1cc(I)sc1c1sc(cc1)C)c1cc(I)sc1c1sc(cc1)C
Title of publication	Pi-dimer formation in an oligothiophene tweezer molecule.
Authors of publication	Takita, Ryo; Song, Changsik; Swager, Timothy M.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	5003 - 5005
a	11.9286 ± 0.0003 Å
b	13.3443 ± 0.0003 Å
c	14.1759 ± 0.0006 Å
α	100.73 ± 0.001°
β	107.675 ± 0.001°
γ	110.3°
Cell volume	1906.13 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0222
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504941.cif
176729	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.	1504941.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504941.cif
42483	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504941 via cif-deposit CGI script.	1504941.cif