Crystallography Open Database

Information card for entry 4343174

Preview

Coordinates	4343174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H72 N4 Nb P Si
Calculated formula	C68 H72 N4 Nb P Si
SMILES	[Nb]123([P](c4ccccc4CN1c1cc(cc(c1)C)C)(c1ccccc1CN2c1cc(cc(c1)C)C)c1ccccc1CN3c1cc(cc(c1)C)C)=N[Si](c1ccccc1)(c1ccccc1)c1ccccc1.CCCCC
Title of publication	Synthesis and reactivity of cyclometalated triamidophosphine complexes of niobium and tantalum.
Authors of publication	Sietzen, Malte; Wadepohl, Hubert; Ballmann, Joachim
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	4094 - 4103
a	16.52024 ± 0.0001 Å
b	17.88962 ± 0.00009 Å
c	19.80583 ± 0.0001 Å
α	90°
β	96.7076 ± 0.0005°
γ	90°
Cell volume	5813.37 ± 0.05 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343174.cif
137925	2015-06-04	cif/ Adding structures of 4343170, 4343171, 4343172, 4343173, 4343174, 4343175 via cif-deposit CGI script.	4343174.cif