Crystallography Open Database

Information card for entry 4072239

Preview

Coordinates	4072239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Cl2 N O4 Ta
Calculated formula	C24 H26 Cl2 N O4 Ta
SMILES	[Ta]123456(Cl)(Cl)([n]7c(C(=O)O1)cccc7C(=O)O2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1(ccccc1)C
Title of publication	Oxo and Hydroxo Organometallic Complexes of Tantalum: Soluble Molecular Models of Tantalum Oxide
Authors of publication	Conde, Ana; Fandos, Rosa; Otero, Antonio; Rodríguez, Ana
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	23
Pages of publication	6090
a	8.9484 ± 0.0006 Å
b	10.9534 ± 0.0008 Å
c	24.7479 ± 0.0018 Å
α	90°
β	98.5 ± 0.001°
γ	90°
Cell volume	2399 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178611 (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 4/07/22.	4072239.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072239.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072239.cif
44302	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072239, 4072240, 4072241, 4072242 via cif-deposit CGI script.	4072239.cif