Crystallography Open Database

Information card for entry 4343172

Preview

Coordinates	4343172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H68 N3 P2 Ta
Calculated formula	C48 H52 N3 P2 Ta
SMILES	[Ta]12345([P](c6c(cccc6)[CH]4=[N]1c1cc(cc(c1)C)C)(c1c(cccc1)[CH]5=[N]2c1cc(cc(c1)C)C)c1c(cccc1)CN3c1cc(cc(c1)C)C)[P](C)(C)C
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	11.5569 ± 0.0003 Å
b	14.4348 ± 0.0002 Å
c	17.0151 ± 0.0004 Å
α	72.9853 ± 0.0017°
β	88.354 ± 0.002°
γ	69.0792 ± 0.0018°
Cell volume	2526.17 ± 0.1 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 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	0.0413
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
137925 (current)	2015-06-04	cif/ Adding structures of 4343170, 4343171, 4343172, 4343173, 4343174, 4343175 via cif-deposit CGI script.	4343172.cif