Crystallography Open Database

Information card for entry 4320969

4320968 << 4320969 >> 4320970

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Coordinates	4320969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76.5 H84 N4 O2 Zr
Calculated formula	C60 H58 N4 O2 Zr
SMILES	[Zr]1234([n]5c6=C(c7ccc(C(=c8ccc(C(=c9ccc(=C(c5cc6)c5ccc(cc5)C)n19)c1ccc(cc1)C)[n]28)c1ccc(cc1)C)n37)c1ccc(cc1)C)OC(=CC(O4)(C)C(C)(C)C)C(C)(C)C
Title of publication	Addition and Metathesis Reactions of Zirconium and Hafnium Imido Complexes
Authors of publication	Joseph L. Thorman; Ilia A. Guzei; Victor G. Young,; L. Keith Woo
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2344 - 2351
a	21.8318 ± 0.0008 Å
b	20.7139 ± 0.0008 Å
c	15.7878 ± 0.0008 Å
α	90°
β	112.624 ± 0.001°
γ	90°
Cell volume	6590.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4320969.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320969.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320969.cif
18293	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320969 via cif-deposit CGI script.	4320969.cif