Crystallography Open Database

Information card for entry 4118468

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Coordinates	4118468.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ToM2Zn
Chemical name	bis(tris(4,4-dimethyl-2-oxazolinyl)phenyl)borato)zinc
Formula	C59.5 H78 B2 N6 O6 Zn
Calculated formula	C56 H74 B2 N6 O6 Zn
SMILES	[Zn]12([N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=NC(C)(C)CO1)c1ccccc1)[N]1C(C)(C)COC=1[B](C1=[N]2C(C)(C)CO1)(C1=NC(C)(C)CO1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Remarkably Robust Monomeric Alkylperoxyzinc Compounds from Tris(oxazolinyl)boratozinc Alkyls and O2
Authors of publication	Debabrata Mukherjee; Arkady Ellern; Aaron D. Sadow
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13018 - 13026
a	10.829 ± 0.003 Å
b	16.664 ± 0.004 Å
c	17.448 ± 0.005 Å
α	99.376 ± 0.006°
β	104.706 ± 0.005°
γ	94.808 ± 0.005°
Cell volume	2978.8 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2351
Weighted residual factors for all reflections included in the refinement	0.2505
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4118468.cif
76005	2013-03-14	cif/ Adding structures of 4118468 via cif-deposit CGI script.	4118468.cif