Crystallography Open Database

Information card for entry 4080247

Preview

Coordinates	4080247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 B Ca F15 O2 Si3
Calculated formula	C33 H38 B Ca F15 O2 Si3
SMILES	[Ca]12([H][Si](C1([SiH](C)C)[SiH](C)C)(C)C)([F]c1c(c(c(c(c1[BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)[F]2)F)F)F)F)([O]1CCCC1)[O]1CCCC1
Title of publication	Intermolecular β-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds
Authors of publication	Yan, KaKing; Schoendorff, George; Upton, Brianna M.; Ellern, Arkady; Windus, Theresa L.; Sadow, Aaron D.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1300
a	11.0485 ± 0.0015 Å
b	23.131 ± 0.003 Å
c	15.359 ± 0.002 Å
α	90°
β	96.616 ± 0.002°
γ	90°
Cell volume	3899.1 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.0626
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178691 (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 4/08/02.	4080247.cif
85881	2013-05-07	cif/ Adding structures of 4080245, 4080246, 4080247, 4080248, 4080249, 4080250, 4080251, 4080252 via cif-deposit CGI script.	4080247.cif