Crystallography Open Database

Information card for entry 2007001

2007000 << 2007001 >> 2007002

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Coordinates	2007001.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Chloro-tris(1,3-diphenyl-1,3-propanedionato)zirconium(IV)
Formula	C45 H33 Cl O6 Zr
Calculated formula	C45 H33 Cl O6 Zr
SMILES	c1(ccccc1)C1=CC(=[O][Zr]23(Cl)(O1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)OC(=CC(=[O]3)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	The Racemic <i>C</i>~3~-Symmetrical Propeller Structure of Chlorotris(1,3-diphenyl-1,3-propanedionato-<i>O</i>,<i>O</i>')zirconium(IV)
Authors of publication	Janiak, Christoph; Scharmann, Tobias G.
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	2
Pages of publication	210 - 212
a	14.818 ± 0.002 Å
b	14.818 ± 0.002 Å
c	29.903 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	5686.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.024
Weighted residual factors for all reflections	0.066
Weighted residual factors for significantly intense reflections	0.065
Goodness-of-fit parameter for all reflections	1.085
Goodness-of-fit parameter for significantly intense reflections	1.087
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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