Crystallography Open Database

Information card for entry 4075719

Preview

Coordinates	4075719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 Cl2 N Ni O2 P2 Zn
Calculated formula	C46 H44 Cl2 N Ni O2 P2 Zn
Title of publication	Nickel-Catalyzed Isomerization of 2-Methyl-3-butenenitrile†
Authors of publication	Wilting, Jos; Müller, Christian; Hewat, Alison C.; Ellis, Dianne D.; Tooke, Duncan M.; Spek, Anthony L.; Vogt, Dieter
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	13
a	24.9627 ± 0.0004 Å
b	12.0804 ± 0.0002 Å
c	28.9802 ± 0.0005 Å
α	90°
β	106.786 ± 0.0007°
γ	90°
Cell volume	8366.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178646 (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 4/07/57.	4075719.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075719.cif
50634	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075719 via cif-deposit CGI script.	4075719.cif