Crystallography Open Database

Information card for entry 7012329

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Structure parameters

Formula	C10 H14 Br2 O2 Te
Calculated formula	C10 H14 Br2 O2 Te
SMILES	[Te](Br)(Br)(c1c(OC)cccc1OC)CC
Title of publication	Dependence of the rotational barrier of the Ar-group in RArTeX2 on the R-group [Ar = 2,6-(MeO)2C6H3; R = Me, Et, i-Pr; X = Cl, Br, I]
Authors of publication	Asahara, Masahiro; Taomoto, Shoichiro; Tanaka, Masahito; Erabi, Tatsuo; Wada, Masanori
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	5
Pages of publication	973
a	6.8905 ± 0.0002 Å
b	15.5279 ± 0.0008 Å
c	26.0281 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2784.88 ± 0.18 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7012329.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7012329.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7012329.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012329.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012329.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012329.cif