Crystallography Open Database

Information card for entry 1504820

Preview

Coordinates	1504820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O
Calculated formula	C22 H18 O
SMILES	o1c(c(c2cc(c(cc12)C)C)c1ccccc1)c1ccccc1
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	6.0367 ± 0.0005 Å
b	7.511 ± 0.0006 Å
c	17.581 ± 0.0015 Å
α	97.099 ± 0.005°
β	94.814 ± 0.005°
γ	96.725 ± 0.005°
Cell volume	781.67 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	1504820.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504820.cif
42392	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504820 via cif-deposit CGI script.	1504820.cif