Crystallography Open Database

Information card for entry 7012909

Preview

Coordinates	7012909.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	bis-(2,4-bis-trifluoromethyl-phenyl)-dichloro-silane
Chemical name	bis-(2,4-bis-trifluoromethyl-phenyl)-dichloro-silane
Formula	C16 H6 Cl2 F12 Si
Calculated formula	C16 H6 Cl2 F12 Si
SMILES	[Si](Cl)(Cl)(c1c(cc(cc1)C(F)(F)F)C(F)(F)F)c1c(cc(cc1)C(F)(F)F)C(F)(F)F
Title of publication	The synthesis and characterisation of some Group 14 compounds containing the 2,4,6-(CF3)3C6H2, 2,6-(CF3)2C6H3 or 2,4-(CF3)2C6H3 ligands
Authors of publication	Andrei S. Batsanov; Stéphanie M. Cornet; Keith B. Dillon; Andrés E. Goeta; Amber L. Thompson; Bao Yu Xue
Journal of publication	Dalton Trans.
Year of publication	2003
Journal issue	12
Pages of publication	2496 - 2502
a	10.429 ± 0.007 Å
b	11.534 ± 0.007 Å
c	16.608 ± 0.01 Å
α	90°
β	107.84 ± 0.02°
γ	90°
Cell volume	1902 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
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.	7012909.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.	7012909.cif
179833	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012909.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7012909.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012909.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012909.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7012909.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7012909.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012909.cif