Crystallography Open Database

Information card for entry 4075840

Preview

Coordinates	4075840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Cl N2 Ni
Calculated formula	C26 H31 Cl N2 Ni
SMILES	[Ni]1234(=C5N(CCN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)Cl
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	32.628 ± 0.004 Å
b	8.475 ± 0.0009 Å
c	33.522 ± 0.004 Å
α	90°
β	92.507 ± 0.002°
γ	90°
Cell volume	9260.7 ± 1.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0925
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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.	4075840.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075840.cif
50697	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075840 via cif-deposit CGI script.	4075840.cif