Crystallography Open Database

Information card for entry 2104982

Preview

Coordinates	2104982.cif
Original IUCr paper	HTML

Structure parameters

Formula	C46 H44 F10 O4 Ta2
Calculated formula	C46 H44 F10 O4 Ta2
SMILES	c1(c(c(c(c(c1F)F)F)F)F)O[Ta]12345(O[Ta]6789(Cc%10ccccc%10)(Oc%10c(c(c(c(c%10F)F)F)F)F)(O1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)(Cc1ccccc1)[c]1([c]2([c]4([c]5(C)[c]31C)C)C)C
Title of publication	Effects of the [OC~6~F~5~] moiety upon structural geometry: crystal structures of half-sandwich tantalum(V) aryloxide complexes from reaction of Cp*Ta(N^<i>t^</i>Bu)(CH~2~<i>R</i>)~2~ with pentafluorophenol
Authors of publication	Cole, Jacqueline M.; Chan, Michael C. W.; Gibson, Vernon C.; Howard, Judith A. K.
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	416 - 424
a	9.239 ± 0.002 Å
b	11.647 ± 0.002 Å
c	11.803 ± 0.002 Å
α	117.25 ± 0.03°
β	96.37 ± 0.03°
γ	106.63 ± 0.03°
Cell volume	1037.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for all reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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