Crystallography Open Database

Information card for entry 1503891

Preview

Coordinates	1503891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.25 H44 Cl6 O6 Sb
Calculated formula	C40.25 H44 Cl6 O6 Sb
Title of publication	X-ray structural characterization of charge delocalization onto the three equivalent benzenoid rings in hexamethoxytriptycene cation radical.
Authors of publication	Chebny, Vincent J.; Navale, Tushar S.; Shukla, Ruchi; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2253 - 2256
a	12.5195 ± 0.0002 Å
b	12.9701 ± 0.0002 Å
c	26.6144 ± 0.0004 Å
α	103.874 ± 0.001°
β	93.92 ± 0.001°
γ	90.647 ± 0.001°
Cell volume	4184.02 ± 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	0.059
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1503891.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503891.cif
39175	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503891 via cif-deposit CGI script.	1503891.cif