Crystallography Open Database

Information card for entry 4080249

Preview

Coordinates	4080249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H45 B2 N2 Yb
Calculated formula	C42 H45 B2 N2 Yb
SMILES	[Yb]12345([H][B]([C]16=[CH]2C=CC=C6)(c1ccccc1)c1ccccc1)([H][B](c1ccccc1)([C]14=[CH]3C=CC=C1)c1ccccc1)[N](C)(C)CC[N]5(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	10.5289 ± 0.0007 Å
b	9.7573 ± 0.0007 Å
c	34.854 ± 0.003 Å
α	90°
β	92.316 ± 0.001°
γ	90°
Cell volume	3577.8 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.379
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.	4080249.cif
85881	2013-05-07	cif/ Adding structures of 4080245, 4080246, 4080247, 4080248, 4080249, 4080250, 4080251, 4080252 via cif-deposit CGI script.	4080249.cif