Crystallography Open Database

Information card for entry 4070941

Preview

Coordinates	4070941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 N2 Ni P3
Calculated formula	C36 H33 N2 Ni P3
SMILES	c1(ccccc1)[P]12CC[P](c3ccccc3)(c3ccccc3)[Ni]2(C#N)(C#N)[P](c2ccccc2)(c2ccccc2)CC1
Title of publication	P−C Bond Scission at the TRIPHOS Ligand and C−CN Bond Cleavage in 2-Methyl-3-butenenitrile with [Ni(COD)2]
Authors of publication	Acosta-Ramírez, Alberto; Flores-Álamo, Marcos; Jones, William D.; García, Juventino J.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	8
Pages of publication	1834
a	7.663 ± 0.0018 Å
b	19.375 ± 0.005 Å
c	21.757 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3230.3 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
178598 (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 4/07/09.	4070941.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070941.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070941.cif
42874	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070941 via cif-deposit CGI script.	4070941.cif