Crystallography Open Database

Information card for entry 1504826

Preview

Coordinates	1504826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 O9
Calculated formula	C38 H38 O9
SMILES	c1(cc(c(c(c1)OC)OC)OC)c1c2c(c(o1)c1c3c(c(o1)c1cc(c(c(c1)OC)OC)OC)cccc3)cccc2.O1CCCC1
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	9.357 ± 0.005 Å
b	12.657 ± 0.006 Å
c	14.014 ± 0.007 Å
α	71.596 ± 0.017°
β	83.61 ± 0.02°
γ	88.76 ± 0.02°
Cell volume	1564.9 ± 1.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1178
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	1504826.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504826.cif
42397	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504825, 1504826, 1504827 via cif-deposit CGI script.	1504826.cif