Crystallography Open Database

Information card for entry 7029946

Preview

Coordinates	7029946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 F2 O8 Ta2
Calculated formula	C48 H40 F2 O8 Ta2
SMILES	c1(ccccc1)[O]1[Ta](Oc2ccccc2)(F)([O](c2ccccc2)[Ta]1(F)(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
Title of publication	Convenient synthesis of fluoride-alkoxides of Nb(V) and Ta(V): a spectroscopic, crystallographic and computational study.
Authors of publication	Bortoluzzi, Marco; Guazzelli, Nicola; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	41
Pages of publication	12898 - 12906
a	9.94 ± 0.004 Å
b	10.003 ± 0.004 Å
c	12.384 ± 0.005 Å
α	68.033 ± 0.004°
β	86.135 ± 0.004°
γ	68.477 ± 0.004°
Cell volume	1058.8 ± 0.7 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	0.0703
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
180005 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/99.	7029946.cif
111035	2014-04-20	cif/ Adding structures of 7029945, 7029946 via cif-deposit CGI script.	7029946.cif