Crystallography Open Database

Information card for entry 4107612

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Coordinates	4107612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H62 Br2 N4 O Zr
Calculated formula	C36 H62 Br2 N4 O Zr
Title of publication	π.-π. Bonding Interactions Generated by Halogen Oxidation of Zirconium(IV) Redox-Active Ligand Complexes
Authors of publication	Nicole A. Ketterer; Hongjun Fan; Karen J. Blackmore; Xiaofan Yang; Joseph W. Ziller; Mu-Hyun Baik; Alan F. Heyduk
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4364 - 4374
a	10.049 ± 0.0009 Å
b	14.7969 ± 0.0013 Å
c	13.7501 ± 0.0012 Å
α	90°
β	101.533 ± 0.002°
γ	90°
Cell volume	2003.3 ± 0.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 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	0.0399
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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