Crystallography Open Database

Information card for entry 1506991

Preview

Coordinates	1506991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H42 Cl9 S Sb
Calculated formula	C37 H42 Cl9 S Sb
SMILES	[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].[S+]1c2c(C3=C4[C@@H]5CC[C@H](Cl)[C@@]4(C4=C(C=13)C1CCC4CC1)CC5)c1C3CCC(CC3)c1c1c2C2CCC1CC2.ClCCl.[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].[S+]1c2c(C3=C4[C@H]5CC[C@@H](Cl)[C@]4(C4=C(C=13)C1CCC4CC1)CC5)c1C3CCC(CC3)c1c1c2C2CCC1CC2.ClCCl
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	21.228 ± 0.005 Å
b	13.527 ± 0.005 Å
c	27.025 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	7760 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
176729 (current)	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.	1506991.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506991.cif
51588	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506991 via cif-deposit CGI script.	1506991.cif