Crystallography Open Database

Information card for entry 2230329

Preview

Coordinates	2230329.cif
Structure factors	2230329.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ-2-<i>tert</i>-butylphenylimido-1:2κ^2^<i>N</i>:<i>N</i>)chlorido- 2κ<i>Cl</i>-(diethyl ether-1κ<i>O</i>)(2η^5^- pentamethylcyclopentadienyl)lithiumtantalum(V)
Formula	C34 H51 Cl Li N2 O Ta
Calculated formula	C34 H51 Cl Li N2 O Ta
SMILES	[Ta]12345(Cl)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)N(c2ccccc2C(C)(C)C)[Li](N5c1ccccc1C(C)(C)C)[O](CC)CC
Title of publication	Bis(μ-2-<i>tert</i>-butylphenylimido-1:2κ^2^<i>N</i>:<i>N</i>)chlorido-2κ<i>Cl</i>-(diethyl ether-1κ<i>O</i>)(2η^5^-pentamethylcyclopentadienyl)lithiumtantalum(V)
Authors of publication	Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	m688 - m689
a	19.5365 ± 0.0012 Å
b	16.3544 ± 0.001 Å
c	21.3272 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6814.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.231
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181225 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/03.	2230329.cif 2230329.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230329.cif 2230329.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230329.cif 2230329.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230329.cif 2230329.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230329.cif 2230329.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230329.cif 2230329.hkl
22309	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 2230329 via cif-deposit CGI script.	2230329.cif