Crystallography Open Database

Information card for entry 4076518

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Structure parameters

Formula	C32 H40 N6 Ni
Calculated formula	C32 H40 N6 Ni
SMILES	[Ni]123([N](c4ccccc4N1c1ccccc1[N]2(C)C)(C)C)N(c1c(N(C)C)cccc1)c1ccccc1[N]3(C)C
Title of publication	Synthesis, Reactivity, and Catalytic Application of a Nickel Pincer Hydride Complex
Authors of publication	Breitenfeld, Jan; Scopelliti, Rosario; Hu, Xile
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	6
Pages of publication	2128
a	12.066 ± 0.003 Å
b	12.7657 ± 0.0018 Å
c	18.651 ± 0.003 Å
α	90°
β	93.517 ± 0.018°
γ	90°
Cell volume	2867.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2316
Weighted residual factors for all reflections included in the refinement	0.2446
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4076518.cif
178654	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/65.	4076518.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076518.cif
51989	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076517, 4076518 via cif-deposit CGI script.	4076518.cif