Crystallography Open Database

Information card for entry 2020118

2020117 << 2020118 >> 2020119

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Structure parameters

Chemical name	Bis(tetrabutylammonium) dichloride dodecachlorohexasilane benzene disolvate
Formula	C44 H84 Cl14 N2 Si6
Calculated formula	C44 H84 Cl14 N2 Si6
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccccc1.[Cl-].[Si]1([Si]([Si](Cl)(Cl)[Si]([Si]([Si]1(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccccc1.[Cl-]
Title of publication	A structural study of Si~6~-ring-containing [Si~6~Cl~14~]^2{-^} chlorosilicates
Authors of publication	Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	10
a	15.4687 ± 0.0004 Å
b	18.5439 ± 0.0005 Å
c	22.8784 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6562.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0745
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020118.cif 2020118.hkl
181871	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01	2020118.cif 2020118.hkl
158198	2015-09-21	cif/ hkl/ Adding structures of 2020116, 2020117, 2020118, 2020119 via cif-deposit CGI script.	2020118.cif 2020118.hkl