Crystallography Open Database

Information card for entry 4102724

Preview

Coordinates	4102724.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Ar[CH2tBu]N)2(eta2-ArNCHtBu)TaOCH2OtBu
Formula	C44 H70 N3 O2 Ta
Calculated formula	C44 H70 N3 O2 Ta
SMILES	[Ta]1(OCOC(C)(C)C)(N(c2cc(cc(c2)C)C)CC(C)(C)C)(N(C1C(C)(C)C)c1cc(cc(c1)C)C)N(CC(C)(C)C)c1cc(cc(c1)C)C
Title of publication	Carbon Dioxide Reduction by Terminal Tantalum Hydrides: Formation and Isolation of Bridging Methylene Diolate Complexes
Authors of publication	Matthew A. Rankin; Christopher C. Cummins
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10021 - 10023
a	15.3854 ± 0.001 Å
b	16.3025 ± 0.0011 Å
c	19.3888 ± 0.0013 Å
α	105.013 ± 0.001°
β	104.938 ± 0.001°
γ	100.622 ± 0.001°
Cell volume	4371 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0748
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178773 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27.	4102724.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102724.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102724.cif
25626	2011-09-12	../uploads/cif-deposit/cod/cif Adding structures of 4102724 via cif-deposit CGI script.	4102724.cif