Crystallography Open Database

Information card for entry 4114305

Preview

Coordinates	4114305.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(18-crown-6)potassium tris{bis[bis(trimethylsilyl)methyl](methyl)silyl} tetrasilatetrahedranide
Formula	C59.5 H153 K O6 Si19
Calculated formula	C59.5 H153 K O6 Si19
SMILES	[K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.[Si]12[Si]3([Si]1([Si]23[Si](C)(C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C.CCCCC
Title of publication	Tetrasilatetrahedranide: A Silicon Cage Anion
Authors of publication	Masaaki Ichinohe; Masafumi Toyoshima; Rei Kinjo; Akira Sekiguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13328 - 13329
a	46.377 ± 0.0018 Å
b	16.843 ± 0.0003 Å
c	28.779 ± 0.0011 Å
α	90°
β	121.573 ± 0.002°
γ	90°
Cell volume	19152.4 ± 1.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.2004
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
178914 (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 4/11/43.	4114305.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114305.cif
67602	2012-10-01	cif/ Adding structures of 4114305 via cif-deposit CGI script.	4114305.cif