Crystallography Open Database

Information card for entry 4071336

Preview

Coordinates	4071336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 N4 Ni O2
Calculated formula	C44 H48 N4 Ni O2
SMILES	c1(c(cc(cc1C)C)C)N1C(N(C=C1)c1c(cc(cc1C)C)C)=[Ni](C#[O])(=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)C#[O]
Title of publication	Synthetic, Structural, and Thermochemical Studies of N-Heterocyclic Carbene (NHC) and Tertiary Phosphine Ligands in the [(L)2Ni(CO)2] (L = PR3, NHC) System
Authors of publication	Scott, Natalie M.; Clavier, Hervé; Mahjoor, Parisa; Stevens, Edwin D.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3181
a	10.7392 ± 0.0006 Å
b	18.4417 ± 0.001 Å
c	20.2836 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4017.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
178602 (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 4/07/13.	4071336.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071336.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071336.cif
43158	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071336 via cif-deposit CGI script.	4071336.cif