Crystallography Open Database

Information card for entry 4343173

Preview

Coordinates	4343173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 N3 P Ta
Calculated formula	C54 H53 N3 P Ta
SMILES	[P]123c4c(cccc4)[CH]4[Ta]1(N(Cc1c2cccc1)c1cc(C)cc(c1)C)([N]=4c1cc(cc(c1)C)C)N(Cc1c3cccc1)c1cc(cc(c1)C)C.c1ccccc1.c1ccccc1
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	12.0019 ± 0.0006 Å
b	13.7239 ± 0.0007 Å
c	15.1796 ± 0.0009 Å
α	77.885 ± 0.005°
β	68.693 ± 0.005°
γ	70.19 ± 0.005°
Cell volume	2180.8 ± 0.2 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1089
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4343173.cif
137925	2015-06-04	cif/ Adding structures of 4343170, 4343171, 4343172, 4343173, 4343174, 4343175 via cif-deposit CGI script.	4343173.cif