Crystallography Open Database

Information card for entry 4083498

Preview

Coordinates	4083498.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1,3,3-tetra-tert-butyl-1,3-dimethyl- 2-[(1,4,7,10,13-pentaoxacyclopentadecane)sodio]trisilan-2-yl
Formula	C28 H62 Na O5 Si3
Calculated formula	C28 H62 Na O5 Si3
SMILES	[Si]([Si](C)(C(C)(C)C)C(C)(C)C)([Si](C)(C(C)(C)C)C(C)(C)C)[Na]1234[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5
Title of publication	Isolable Alkali-Metal-Substituted Silyl Radicals (tBu2MeSi)2SiM (M = Li, Na, K): Electronically and Sterically Accessible Planar Silyl Radicals
Authors of publication	Inoue, Shigeyoshi; Ichinohe, Masaaki; Sekiguchi, Akira
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1358
a	11.268 ± 0.0007 Å
b	11.625 ± 0.0006 Å
c	15.315 ± 0.0008 Å
α	71.941 ± 0.003°
β	78.913 ± 0.003°
γ	72.57 ± 0.003°
Cell volume	1808.75 ± 0.18 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0467
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178723 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/34.	4083498.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4083498.cif
115508	2014-06-03	cif/ Adding structures of 4083498 via cif-deposit CGI script.	4083498.cif