Crystallography Open Database

Information card for entry 7110808

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Structure parameters

Formula	C12 H18 Cl N O3 Si
Calculated formula	C12 H18 Cl N O3 Si
SMILES	[Cl-].[OH2][Si]1(Oc2[n+](C1)c1ccccc1cc2)(C)C.O
Title of publication	The X-ray structure of a protonated hypervalent silanol
Authors of publication	Bassindale, Alan R.; Parker, David J.; Taylor, Peter G.; Auner, Norbert; Herrschaft, Bernhard
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	7
Pages of publication	565
a	9.126 ± 0.002 Å
b	7.223 ± 0.001 Å
c	21.45 ± 0.004 Å
α	90°
β	91.54 ± 0.03°
γ	90°
Cell volume	1413.4 ± 0.5 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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.	7110808.cif
180222	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 7/11/08.	7110808.cif
95922	2014-01-28	cif/ Adding structures of 7110808 via cif-deposit CGI script.	7110808.cif