Crystallography Open Database

Information card for entry 7012327

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Structure parameters

Formula	C9 H12 Br2 O2 Te
Calculated formula	C9 H12 Br2 O2 Te
SMILES	[Te](Br)(Br)(c1c(OC)cccc1OC)C
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	8.552 ± 0.0001 Å
b	13.6294 ± 0.0002 Å
c	21.2777 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2480.1 ± 0.06 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	0.023
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7012327.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.	7012327.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.	7012327.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012327.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012327.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012327.cif