Crystallography Open Database

Information card for entry 1506989

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Structure parameters

Formula	C36 H40 S
Calculated formula	C36 H40 S
SMILES	s1c2c(c3c(c4c2C2CCC4CC2)C2CCC3CC2)c2c3c(c4c(c12)C1CCC4CC1)C1CCC3CC1
Title of publication	Radical cation of dibenzothiophene fully annelated with bicyclo[2.2.2]octene units: X-ray crystal structure and electronic properties.
Authors of publication	Yamazaki, Daisuke; Nishinaga, Tohru; Komatsu, Koichi
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4179 - 4182
a	22.321 ± 0.005 Å
b	23.158 ± 0.005 Å
c	10.204 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	5275 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1506989.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.	1506989.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506989.cif
51586	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506989 via cif-deposit CGI script.	1506989.cif