Crystallography Open Database

Information card for entry 4343170

Preview

Coordinates	4343170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H48 F3 N3 Nb O3 P S
Calculated formula	C46 H44 F3 N3 Nb O3 P S
SMILES	[Nb]12345([O]=S(=O)([O]1)C(F)(F)F)[P](c1c([CH]3=[N]2c2cc(cc(c2)C)C)cccc1)(c1c(CN4c2cc(cc(c2)C)C)cccc1)c1c(CN5c2cc(cc(c2)C)C)cccc1
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	12.9305 ± 0.00018 Å
b	13.1452 ± 0.0003 Å
c	15.4214 ± 0.0003 Å
α	106.381 ± 0.0017°
β	107.677 ± 0.0015°
γ	105.623 ± 0.0015°
Cell volume	2208.09 ± 0.09 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.278
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4343170.cif
137925	2015-06-04	cif/ Adding structures of 4343170, 4343171, 4343172, 4343173, 4343174, 4343175 via cif-deposit CGI script.	4343170.cif