Crystallography Open Database

Information card for entry 7029388

Preview

Coordinates	7029388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 B Cl N7 Ta
Calculated formula	C21 H36 B Cl N7 Ta
SMILES	[Ta]12(Cl)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(=NC(C)(C)C)CC
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	11.2722 ± 0.0012 Å
b	14.845 ± 0.003 Å
c	15.7278 ± 0.0014 Å
α	96.485 ± 0.009°
β	94.684 ± 0.008°
γ	94.906 ± 0.012°
Cell volume	2594.3 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	7029388.cif
108290	2014-03-30	cif/ Adding structures of 7029388, 7029389, 7029390, 7029391, 7029392, 7029393, 7029394, 7029395 via cif-deposit CGI script.	7029388.cif