Crystallography Open Database

Information card for entry 7111533

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Structure parameters

Chemical name	trifluorido(1,4,7-trimethyl-1,4,7-triazacyclononane)silicon(IV) chloride
Formula	C9 H21 Cl F3 N3 Si
Calculated formula	C9 H21 Cl F3 N3 Si
SMILES	C[N]12CC[N]3([Si]1(F)(F)(F)[N](C)(CC2)CC3)C.[Cl-]
Title of publication	Preparation and structure of the unique silicon(iv) cation [SiF3(Me3tacn)]+
Authors of publication	Cheng, Fei; Hector, Andrew L.; Levason, William; Reid, Gillian; Webster, Michael; Zhang, Wenjian
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	11
Pages of publication	1334 - 1336
a	8.779 ± 0.002 Å
b	8.779 ± 0.002 Å
c	29.255 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1952.6 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111533.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111533.cif
96626	2014-01-29	cif/ Adding structures of 7111533, 7111534, 7111535 via cif-deposit CGI script.	7111533.cif