Crystallography Open Database

Information card for entry 4080248

Preview

Coordinates	4080248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 B F15 K N4
Calculated formula	C30 H33 B F15 K N4
SMILES	[K]1234([H][B](c5c(c(c(c(c5F)F)F)F)[F]3)(c3c(c(c(c(c3F)F)F)F)[F]4)c3c(c(c(c(c3F)F)F)F)F)([N](C)(C)CC[N]1(C)C)[N](C)(C)CC[N]2(C)C
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	21.7767 ± 0.0019 Å
b	14.309 ± 0.0012 Å
c	22.33 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	6958.1 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4080248.cif
85881	2013-05-07	cif/ Adding structures of 4080245, 4080246, 4080247, 4080248, 4080249, 4080250, 4080251, 4080252 via cif-deposit CGI script.	4080248.cif