Crystallography Open Database

Information card for entry 4110904

Preview

Coordinates	4110904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Cl N4 Ta
Calculated formula	C30 H42 Cl N4 Ta
SMILES	[Ta]123(Cl)(N(c4c(cc(C)cc4C)C)CCN4C=CN(C=14)CC3N2c1c(cc(cc1C)C)C)CC(C)(C)C
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	9.3783 ± 0.0008 Å
b	11.5711 ± 0.001 Å
c	14.6775 ± 0.0011 Å
α	109.568 ± 0.003°
β	90.206 ± 0.003°
γ	94.935 ± 0.003°
Cell volume	1494.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4110904.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110904.cif
59911	2012-06-14	cif/ Adding structures of 4110904 via cif-deposit CGI script.	4110904.cif