Crystallography Open Database

Information card for entry 1515153

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Structure parameters

Formula	C20 H10 Br2 O5
Calculated formula	C20 H10 Br2 O5
SMILES	Brc1cocc1c1cocc1c1cocc1c1cocc1c1cocc1Br
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	8.1262 ± 0.0011 Å
b	15.991 ± 0.002 Å
c	13.825 ± 0.002 Å
α	90°
β	101.243 ± 0.005°
γ	90°
Cell volume	1762 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for all reflections	0.1237
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.0073
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.	1515153.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.	1515153.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.	1515153.cif