Crystallography Open Database

Information card for entry 4104131

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Coordinates	4104131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H50 Zr
Calculated formula	C51 H50 Zr
SMILES	[Zr]123456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]92)C(=C(C(=C1c1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1.c1(ccccc1)C
Title of publication	Mesityl Alkyne Substituents for Control of Regiochemistry and Reversibility in Zirconocene Couplings: New Synthetic Strategies for Unsymmetrical Zirconacyclopentadienes and Conjugated Polymers
Authors of publication	Adam D. Miller; John F. Tannaci; Samuel A. Johnson; Hyuk Lee; Jennifer L. McBee; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4917 - 4927
a	8.341 ± 0.0002 Å
b	17.2024 ± 0.0004 Å
c	27.0985 ± 0.0006 Å
α	90°
β	91.702 ± 0.001°
γ	90°
Cell volume	3886.52 ± 0.16 Å³
Cell temperature	127.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.4
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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