Crystallography Open Database

Information card for entry 1503809

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Structure parameters

Formula	C6 H8 O2 Se
Calculated formula	C6 H8 O2 Se
SMILES	[se]1cc(OC)c(OC)c1
Title of publication	Synthesis, structure, and electropolymerization of 3,4-dimethoxytellurophene: comparison with selenium analogue.
Authors of publication	Patra, Asit; Wijsboom, Yair H.; Leitus, Gregory; Bendikov, Michael
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1487 - 1490
a	10.7242 ± 0.0003 Å
b	21.707 ± 0.0007 Å
c	6.1704 ± 0.0002 Å
α	90°
β	94.349 ± 0.001°
γ	90°
Cell volume	1432.27 ± 0.08 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	0.0302
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503809.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503809.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503809.cif
39099	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503809 via cif-deposit CGI script.	1503809.cif