Crystallography Open Database

Information card for entry 2103802

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Original IUCr paper	HTML

Structure parameters

Chemical name	Chloro-tris(2,2,6,6-tetramethyl-3,5-heptanedionato)-zirconium(iv)
Formula	C33 H57 Cl O6 Zr
Calculated formula	C33 H3 Cl O6 Zr
SMILES	C1(C(C)(C)C)=[O][Zr]23(OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)(Cl)(OC(=C1)C(C)(C)C)OC(=CC(=[O]3)C(C)(C)C)C(C)(C)C
Title of publication	22 Space-group changes
Authors of publication	Clemente, Dore Augusto; Marzotto, Armando
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	1
Pages of publication	43 - 50
a	10.679 ± 0.005 Å
b	18.263 ± 0.007 Å
c	10.973 ± 0.005 Å
α	90°
β	117.68 ± 0.05°
γ	90°
Cell volume	1895.2 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.2218
Residual factor for significantly intense reflections	0.2207
Weighted residual factors for significantly intense reflections	0.3946
Weighted residual factors for all reflections included in the refinement	0.3953
Goodness-of-fit parameter for all reflections included in the refinement	0.743
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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