Crystallography Open Database

Information card for entry 4110976

Preview

Coordinates	4110976.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mg(HMDS)2 Pivalophenone
Formula	C23 H50 Mg N2 O Si4
Calculated formula	C23 H50 Mg N2 O Si4
SMILES	[Mg](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[O]=C(c1ccccc1)C(C)(C)C
Title of publication	Kinetics and Mechanism of Ketone Enolization Mediated by Magnesium Bis(hexamethyldisilazide)
Authors of publication	Xuyang He; J. Jacob Morris; Bruce C. Noll; Seth N. Brown; Kenneth W. Henderson
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13599 - 13610
a	8.3655 ± 0.0002 Å
b	20.6214 ± 0.0006 Å
c	18.7658 ± 0.0005 Å
α	90°
β	100.694 ± 0.001°
γ	90°
Cell volume	3181.03 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0389
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110976.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110976.cif
60186	2012-06-14	cif/ Adding structures of 4110976 via cif-deposit CGI script.	4110976.cif