Crystallography Open Database

Information card for entry 4071335

Preview

Coordinates	4071335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 N4 Ni O2
Calculated formula	C32 H48 N4 Ni O2
SMILES	[Ni](=C1N(C=CN1C1CCCCC1)C1CCCCC1)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)(C#[O])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	11.1412 ± 0.0018 Å
b	18.133 ± 0.003 Å
c	16.174 ± 0.003 Å
α	90°
β	103.358 ± 0.002°
γ	90°
Cell volume	3179.1 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4071335.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071335.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071335.cif
43157	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071335 via cif-deposit CGI script.	4071335.cif