Crystallography Open Database

Information card for entry 4339462

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Coordinates	4339462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H62 O3 Zr
Calculated formula	C53 H54 O3 Zr
SMILES	[Zr]12(Oc3c(cc(cc3Cc3c([O]1C)c(cc(c3)C)Cc1c(O2)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C
Title of publication	Anisole-diphenoxide ligands and their zirconium dichloride and dialkyl complexes.
Authors of publication	Matsuo, Tsukasa; Kawaguchi, Hiroyuki
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	20
Pages of publication	8426 - 8434
a	9.311 ± 0.003 Å
b	14.646 ± 0.005 Å
c	17.238 ± 0.006 Å
α	95.777 ± 0.007°
β	92.23 ± 0.003°
γ	102.844 ± 0.007°
Cell volume	2275.7 ± 1.3 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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