Crystallography Open Database

Information card for entry 4075842

Preview

Coordinates	4075842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H43 Cl N2 Ni
Calculated formula	C32 H43 Cl N2 Ni
SMILES	[Ni]1234(Cl)(=C5N(CCN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Simple Synthesis of CpNi(NHC)Cl Complexes (Cp = Cyclopentadienyl; NHC = N-Heterocyclic Carbene)
Authors of publication	Kelly, Roy A.; Scott, Natalie M.; Díez-González, Silvia; Stevens, Edwin D.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	14
Pages of publication	3442
a	12.7389 ± 0.0006 Å
b	14.5152 ± 0.0007 Å
c	16.6898 ± 0.0008 Å
α	90°
β	105.828 ± 0.001°
γ	90°
Cell volume	2969.1 ± 0.2 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	0.0358
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
178647 (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 4/07/58.	4075842.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075842.cif
50699	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075842 via cif-deposit CGI script.	4075842.cif