Crystallography Open Database

Information card for entry 1503890

Preview

Coordinates	1503890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl2 O6
Calculated formula	C29 H32 Cl2 O6
SMILES	O(c1cc2C3(C)c4cc(OC)c(OC)cc4C(C)(c2cc1OC)c1c3cc(OC)c(OC)c1)C.ClCCl
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	15.8842 ± 0.0003 Å
b	8.8279 ± 0.0002 Å
c	18.5716 ± 0.0004 Å
α	90°
β	95.747 ± 0.001°
γ	90°
Cell volume	2591.1 ± 0.09 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1503890.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503890.cif
39174	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503890 via cif-deposit CGI script.	1503890.cif