Crystallography Open Database

Information card for entry 4121076

Preview

Coordinates	4121076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H64 B Na O7 Si3
Calculated formula	C34 H55.202 B Na O6 Si3
SMILES	[BH](c1ccccc1)(c1ccccc1)c1ccccc1.C[Si]1(C)C2[Si]([O]3[Na]45([O]1CC[O]4C)([O](C)CC3)[O](C)CC[O]5[Si]2(C)C)(C)C
Title of publication	A Zwitterionic Carbanion Frustrated by Boranes - Dihydrogen Cleavage with Weak Lewis Acids via an "Inverse" Frustrated Lewis Pair Approach
Authors of publication	Hui Li; Adelia J. A. Aquino; David B. Cordes; Fernando Hung-Low; William L. Hase; Clemens Krempner
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16066 - 16069
a	12.568 ± 0.003 Å
b	12.568 ± 0.003 Å
c	15.851 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2168.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2262
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179012 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10.	4121076.cif
107250	2014-03-18	cif/ Adding structures of 4121076 via cif-deposit CGI script.	4121076.cif