Crystallography Open Database

Information card for entry 1504827

Preview

Coordinates	1504827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H18 O2 S4
Calculated formula	C32 H18 O2 S4
SMILES	s1c(c2oc(c3oc(c4c3cccc4)c3sc(cc3)c3sccc3)c3c2cccc3)ccc1c1sccc1
Title of publication	Highly electron-donating 3,3'-diaryl-1,1'-bi(isobenzofuran)s synthesized by photochemical exocyclic [2 + 2 + 2] cycloaddition.
Authors of publication	Zhang, Hongyu; Wakamiya, Atsushi; Yamaguchi, Shigehiro
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3591 - 3594
a	9.842 ± 0.005 Å
b	5.413 ± 0.003 Å
c	22.998 ± 0.011 Å
α	90°
β	92.559 ± 0.006°
γ	90°
Cell volume	1224 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.2318
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.7107 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.	1504827.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504827.cif
42397	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504825, 1504826, 1504827 via cif-deposit CGI script.	1504827.cif