Crystallography Open Database

Information card for entry 7029394

Preview

Coordinates	7029394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 B Cl N7 Nb
Calculated formula	C29 H44 B Cl N7 Nb
SMILES	[Nb]12(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(=NC(C)(C)C)CC(C)(C)c1ccccc1
Title of publication	Alkyl chlorido hydridotris(3,5-dimethylpyrazolyl)borate imido niobium and tantalum(v) complexes: synthesis, conformational states of alkyl groups in solid and solution, X-ray diffraction and multinuclear magnetic resonance spectroscopy studies.
Authors of publication	Galájov, Miguel; García, Carlos; Gómez, Manuel; Gómez-Sal, Pilar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	15
Pages of publication	5747 - 5758
a	11.82 ± 0.015 Å
b	20.044 ± 0.011 Å
c	13.824 ± 0.011 Å
α	90°
β	105.81 ± 0.08°
γ	90°
Cell volume	3151 ± 5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1106
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
179999 (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 7/02/93.	7029394.cif
108290	2014-03-30	cif/ Adding structures of 7029388, 7029389, 7029390, 7029391, 7029392, 7029393, 7029394, 7029395 via cif-deposit CGI script.	7029394.cif