Crystallography Open Database

Information card for entry 1504822

Preview

Coordinates	1504822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 O6
Calculated formula	C38 H30 O6
SMILES	o1c(c2ccc(OC)cc2)c(c2cc3oc(c(c3cc12)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Synthesis, electronic properties, and X-ray structural characterization of tetrarylbenzo[1,2-b:4,5-b']difuran cation radicals.
Authors of publication	Shukla, Ruchi; Wadumethrige, Shriya H.; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3587 - 3590
a	7.6547 ± 0.0009 Å
b	7.7335 ± 0.0009 Å
c	24.521 ± 0.003 Å
α	90°
β	94.224 ± 0.002°
γ	90°
Cell volume	1447.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 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.	1504822.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504822.cif
42394	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504822 via cif-deposit CGI script.	1504822.cif