Crystallography Open Database

Information card for entry 2020117

2020116 << 2020117 >> 2020118

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Structure parameters

Chemical name	Tetrabutylammonium tributylmethylammonium dichloride dodecachlorohexasilane
Formula	C29 H66 Cl14 N2 Si6
Calculated formula	C29 H66 Cl14 N2 Si6
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[Si]1([Si]([Si](Cl)(Cl)[Si]([Si]([Si]1(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl.C[N+](CCCC)(CCCC)CCCC.[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	11.1071 ± 0.0009 Å
b	14.3992 ± 0.0012 Å
c	16.7434 ± 0.0012 Å
α	89.672 ± 0.006°
β	88.689 ± 0.006°
γ	89.854 ± 0.006°
Cell volume	2677.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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.	2020117.cif 2020117.hkl
181871	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01	2020117.cif 2020117.hkl
158198	2015-09-21	cif/ hkl/ Adding structures of 2020116, 2020117, 2020118, 2020119 via cif-deposit CGI script.	2020117.cif 2020117.hkl