Crystallography Open Database

Information card for entry 4110907

Preview

Coordinates	4110907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50 N4 Ta
Calculated formula	C46 H50 N4 Ta
SMILES	[Ta]1(=Cc2ccccc2)(N(CCN2C=1N(C=C2)CCNc1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Synthesis, Reactivity, and DFT Studies of Tantalum Complexes Incorporating Diamido-N-heterocyclic Carbene Ligands. Facile Endocyclic C-H Bond Activation
Authors of publication	Liam P. Spencer; Chad Beddie; Michael B. Hall; Michael D. Fryzuk
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12531 - 12543
a	11.0925 ± 0.001 Å
b	27.769 ± 0.003 Å
c	13.3194 ± 0.0014 Å
α	90°
β	96.253 ± 0.004°
γ	90°
Cell volume	4078.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0463
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178880 (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 4/11/09.	4110907.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110907.cif
59914	2012-06-14	cif/ Adding structures of 4110907 via cif-deposit CGI script.	4110907.cif