Crystallography Open Database

Information card for entry 4346721

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Structure parameters

Formula	C36 H72 N4 Ta
Calculated formula	C36 H72 N4 Ta
SMILES	C(C(C)(C)C)(C(C)(C)C)=N[Ta](N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)N=C(C(C)(C)C)C(C)(C)C
Title of publication	Quantifying the Electron Donor and Acceptor Abilities of the Ketimide Ligands in M(N═C(t)Bu2)4 (M = V, Nb, Ta).
Authors of publication	Damon, Peter L.; Liss, Cameron J.; Lewis, Richard A.; Morochnik, Simona; Szpunar, David E.; Telser, Joshua; Hayton, Trevor W.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	20
Pages of publication	10081 - 10095
a	16.5585 ± 0.0015 Å
b	15.5818 ± 0.0015 Å
c	15.3453 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3959.3 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346721.cif
231935	2019-11-23	cif/ Adding structures of 4346715, 4346716, 4346717, 4346718, 4346719, 4346720, 4346721 via cif-deposit CGI script.	4346721.cif