Crystallography Open Database

Information card for entry 4076423

Preview

Coordinates	4076423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 F3 N2 O7 S Ta
Calculated formula	C31 H38 F3 N2 O7 S Ta
SMILES	[Ta]1234567(C(=[N]1C(C)(C)C)C)([N](c1c(C(=O)O2)cccc1)=Cc1ccccc1O3)([OH2])[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Tantalum Complexes Supported by Asymmetric [ONO] Ligands. The Role of Weakly Coordinating Anions on Their Reactivity
Authors of publication	Fandos, Rosa; Otero, Antonio; Rodríguez, Ana M.; Suizo, Sara
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1849
a	9.752 ± 0.005 Å
b	12.598 ± 0.006 Å
c	16.062 ± 0.008 Å
α	71.264 ± 0.01°
β	82.311 ± 0.012°
γ	69.52 ± 0.011°
Cell volume	1750.1 ± 1.5 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178653 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64.	4076423.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076423.cif
51955	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076421, 4076422, 4076423, 4076424 via cif-deposit CGI script.	4076423.cif