Crystallography Open Database

Information card for entry 4076517

Preview

Coordinates	4076517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 N3 Ni
Calculated formula	C23 H29 N3 Ni
SMILES	[NiH]12[N](c3ccccc3N1c1ccccc1[N]2(C)C)(C)C.c1(ccccc1)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	9.9932 ± 0.0012 Å
b	11.059 ± 0.0014 Å
c	19.449 ± 0.003 Å
α	76.138 ± 0.013°
β	83.944 ± 0.01°
γ	85.539 ± 0.012°
Cell volume	2072.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178654 (current)	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.	4076517.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076517.cif
51989	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076517, 4076518 via cif-deposit CGI script.	4076517.cif