Crystallography Open Database

Information card for entry 4069376

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Structure parameters

Formula	C32 H62 N6 Zr
Calculated formula	C32 H62 N6 Zr
SMILES	[Zr]12([N](C3CCCCC3)=C(N1C1CCCCC1)C)([N](C1CCCCC1)=C(N2C1CCCCC1)C)(N(C)C)N(C)C
Title of publication	Synthesis and Characterization of Group 4 Amidinate Amide Complexes M[CyNC(Me)NCy]2(NR2)2(R = Me, M = Ti, Zr, Hf; R = Et, M = Zr)
Authors of publication	Sun, Jia-Feng; Chen, Shu-Jian; Duan, Yuxi; Li, Yi-Zhi; Chen, Xue-Tai; Xue, Zi-Ling
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	10
Pages of publication	3088
a	10.462 ± 0.007 Å
b	32.34 ± 0.02 Å
c	10.462 ± 0.007 Å
α	90°
β	102.81°
γ	90°
Cell volume	3452 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0313
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4069376.cif
178582	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/93.	4069376.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069376.cif
40268	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069376 via cif-deposit CGI script.	4069376.cif