Crystallography Open Database

Information card for entry 4088341

Preview

Coordinates	4088341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H100 Al N O4 Zr
Calculated formula	C66 H100 Al N O4 Zr
SMILES	[Zr]1234([O](C(C)C)[Al]([O]2c2c(C[N]1(Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)(CC(C)C)CC(C)C)CC(C)C.CCCCCC
Title of publication	Synthesis and Structural Analysis of Zr‒Al Heterobimetallic Complexes, [ZrX{(O-2,4-tBu2C6H2-6-CH2)3(μ2-O-2,4-tBu2-C6H2-6-CH2)}N][R2Al(μ2-OiPr)] [X = Cl, Et, iBu; R = Me, Et, iBu]. Unique Reactivity of the iBu Complex
Authors of publication	Tewasekson, Udomchai; Tsutsumi, Ken; Nomura, Kotohiro
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	6
Pages of publication	866
a	18.482 ± 0.01 Å
b	22.798 ± 0.013 Å
c	17.124 ± 0.011 Å
α	90°
β	110.915 ± 0.005°
γ	90°
Cell volume	6740 ± 7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237473 (current)	2019-11-24	cif/ Adding structures of 4088339, 4088340, 4088341 via cif-deposit CGI script.	4088341.cif