Crystallography Open Database

Information card for entry 1515151

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Structure parameters

Formula	C32 H16 Br2 O8
Calculated formula	C32 H16 Br2 O8
SMILES	Brc1cocc1c1cocc1c1cocc1c1cocc1c1cocc1c1cocc1c1cocc1c1cocc1Br
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	13.3084 ± 0.0003 Å
b	6.8541 ± 0.0002 Å
c	29.076 ± 0.0008 Å
α	90°
β	93.477 ± 0.0011°
γ	90°
Cell volume	2647.35 ± 0.12 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0973
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for all reflections	0.1756
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.0211
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515151.cif
176729	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.	1515151.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.	1515151.cif