Crystallography Open Database

Information card for entry 4026580

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Coordinates	4026580.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chiral Cu(I)-Cl-pyrazolyl-complex
Formula	C53 H58 Cl Cu N2 O
Calculated formula	C53 H58 Cl Cu N2 O
SMILES	C1(=[Cu]Cl)N(C=CN1c1c(cc(C)cc1[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)c1c(cc(C)cc1[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1.C(C)OCC
Title of publication	Design and Synthesis of C2-Symmetric N-Heterocyclic Carbene Precursors and Metal Carbenoids
Authors of publication	Abigail Albright; Daniel Eddings; Regina Black; Christopher J. Welch; Nikolay N. Gerasimchuk; Robert E. Gawley
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7341 - 7351
a	15.7516 ± 0.0011 Å
b	11.2673 ± 0.0008 Å
c	14.1985 ± 0.001 Å
α	90°
β	115.097 ± 0.001°
γ	90°
Cell volume	2282 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026580.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026580.cif
39681	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026580 via cif-deposit CGI script.	4026580.cif