Crystallography Open Database

Information card for entry 4082451

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Structure parameters

Formula	C54 H59 N4 P Zr
Calculated formula	C54 H59 N4 P Zr
SMILES	[Zr]123([P](c4c(cccc4)CN1c1cc(cc(c1)C)C)(c1c(cccc1)CN2c1cc(cc(c1)C)C)c1c(cccc1)CN3c1cc(cc(c1)C)C)N(C)C.c1(ccccc1)C
Title of publication	A Novel Trisamidophosphine Ligand and Its Group(IV) Metal Complexes
Authors of publication	Sietzen, Malte; Wadepohl, Hubert; Ballmann, Joachim
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	612
a	11.404 ± 0.005 Å
b	14.369 ± 0.006 Å
c	15.611 ± 0.007 Å
α	115.212 ± 0.008°
β	97.909 ± 0.013°
γ	91.816 ± 0.012°
Cell volume	2280.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0664
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4082451.cif
178713	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24.	4082451.cif
104408	2014-03-11	cif/ Adding structures of 4082451, 4082452, 4082453, 4082454 via cif-deposit CGI script.	4082451.cif