Crystallography Open Database

Information card for entry 1506398

Preview

Coordinates	1506398.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrachlorocyclopentadienylniobium(V) THF adduct
Formula	C9 H13 Cl4 Nb O
Calculated formula	C9 H13 Cl4 Nb O
SMILES	C1CCC[O]1[Nb]1234(Cl)(Cl)(Cl)(Cl)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Solid-state 93Nb and 13C NMR investigations of half-sandwich niobium(I) and niobium(V) cyclopentadienyl complexes.
Authors of publication	Lo, Andy Y. H.; Bitterwolf, Thomas E.; Macdonald, Charles L. B.; Schurko, Robert W.
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	32
Pages of publication	7073 - 7087
a	7.0665 ± 0.0005 Å
b	7.1523 ± 0.0005 Å
c	13.3112 ± 0.0009 Å
α	76.813 ± 0.001°
β	86.607 ± 0.001°
γ	69.37 ± 0.001°
Cell volume	612.86 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0305
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506398.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506398.cif
50283	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506398 via cif-deposit CGI script.	1506398.cif