Crystallography Open Database

Information card for entry 7001933

7001932 << 7001933 >> 7001934

Preview

Coordinates	7001933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 Br8 Nb2 O4
Calculated formula	C4 H8 Br8 Nb2 O4
SMILES	Br[Nb](Br)(Br)(Br)(Br)O[Nb]1(Br)(Br)(Br)[O](C)CC(=[O]1)OC
Title of publication	Fragmentation of oxygen-containing molecules via C‒O bond cleavage promoted by coordination to niobium and tantalum pentahalides
Authors of publication	Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	34
Pages of publication	6759 - 6772
a	13.6421 ± 0.0018 Å
b	9.6914 ± 0.0013 Å
c	13.9238 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1840.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179717 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/19.	7001933.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001933.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001933.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001933.cif