Crystallography Open Database

Information card for entry 2311842

Preview

Coordinates	2311842.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[μ-1,3-bis(3-<i>tert</i>-butylimidazolin-2-yliden-1-yl)pyridine]-1κ^4^<i>C</i>^2^,<i>N</i>:<i>N</i>,<i>C</i>^2'^;2κ^4^<i>C</i>^2^,<i>N</i>:<i>N</i>,<i>C</i>^2'^-dicopper(I) bis(hexafluoridophosphate)
Formula	C38 H50 Cu2 F12 N10 P2
Calculated formula	C38 H50 Cu2 F12 N10 P2
SMILES	C12=[Cu]34=C5N(C=CN5C(C)(C)C)c5cccc6[n]35[Cu]3(=C5N(c7[n]43c(ccc7)N2C=CN1C(C)(C)C)C=CN5C(C)(C)C)=C1N6C=CN1C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Structure and spectroscopic properties of the dimeric copper(I) N-heterocyclic carbene complex [Cu₂(CNC(t-Bu))₂](PF₆)₂.
Authors of publication	Riener, Korbinian; Pöthig, Alexander; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2015
Journal volume	71
Journal issue	Pt 8
Pages of publication	643 - 646
a	8.9698 ± 0.0004 Å
b	12.4288 ± 0.0005 Å
c	20.3978 ± 0.0008 Å
α	90°
β	90.7276 ± 0.0017°
γ	90°
Cell volume	2273.84 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0202
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
246133 (current)	2019-12-26	cif/ Adding structures of 2311842 via cif-deposit CGI script.	2311842.cif