Crystallography Open Database

Information card for entry 4124379

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Coordinates	4124379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H67 N2 O2 P Zr
Calculated formula	C52 H67 N2 O2 P Zr
SMILES	[Zr]1234([P](C)(C)C)(C5(Cc6ccccc6)[N]1(c1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C)c1ccccc1[N]35c1c(O4)c(C(C)(C)C)cc(c1)C(C)(C)C)Cc1ccccc1
Title of publication	Reversible 1,2-Alkyl Migration to Carbene and Ammonia Activation in an N-Heterocyclic Carbene-Zirconium Complex.
Authors of publication	Despagnet-Ayoub, Emmanuelle; Takase, Michael K.; Labinger, Jay A.; Bercaw, John E.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150817104804004
a	19.209 ± 0.0007 Å
b	11.043 ± 0.0004 Å
c	22.7466 ± 0.001 Å
α	90°
β	96.8727 ± 0.0015°
γ	90°
Cell volume	4790.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1163
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
154269 (current)	2015-09-04	cif/ Adding structures of 4124379 via cif-deposit CGI script.	4124379.cif