Crystallography Open Database

Information card for entry 4078090

Preview

Coordinates	4078090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H56 N2 Ni O3
Calculated formula	C72 H56 N2 Ni O3
SMILES	[Ni](=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition Metal-Mediated Catalytic Applications
Authors of publication	Balogh, János; Slawin, Alexandra M. Z.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3259
a	11.917 ± 0.004 Å
b	18.587 ± 0.006 Å
c	24.747 ± 0.008 Å
α	90°
β	95.972 ± 0.005°
γ	90°
Cell volume	5452 ± 3 Å³
Cell temperature	366 ± 2 K
Ambient diffraction temperature	366 ± 2 K
Number of distinct elements	5
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	0.0758
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.1991
Goodness-of-fit parameter for all reflections included in the refinement	0.777
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
178669 (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 4/07/80.	4078090.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078090.cif
57699	2012-05-18	cif/ Adding structures of 4078090 via cif-deposit CGI script.	4078090.cif