Crystallography Open Database

Information card for entry 1515159

Preview

Coordinates	1515159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 O3
Calculated formula	C12 H6 O3
SMILES	o1cc2c(c1)c1cocc1c1c2coc1
Title of publication	β-Oligofurans
Authors of publication	Fallon, Thomas; Willis, Anthony C.; Rae, A. David; Paddon-Row, Michael N.; Sherburn, Michael S.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2133
a	15.185 ± 0.0007 Å
b	8.7609 ± 0.0004 Å
c	7.1418 ± 0.0003 Å
α	90°
β	116.501 ± 0.002°
γ	90°
Cell volume	850.27 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for all reflections	0.103
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.0426
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.	1515159.cif
110884	2014-04-20	cif/ Adding structures of 1515149, 1515150, 1515151, 1515152, 1515153, 1515154, 1515155, 1515156, 1515157, 1515158, 1515159, 1515160 via cif-deposit CGI script.	1515159.cif