Crystallography Open Database

Information card for entry 4074784

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Coordinates	4074784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 N2 Zr
Calculated formula	C34 H46 N2 Zr
Title of publication	Synthesis and Formal Ring-Opening Reactions of (η5-C5Me5)Zr[η2-CH2CH(C6H5)][N(iPr)C(Me)N(iPr)], a Base-Free η2-Styrene Complex of Zirconium
Authors of publication	Kissounko, Denis; Epshteyn, Albert; Fettinger, James C.; Sita, Lawrence R.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	2
Pages of publication	531
a	19.1742 ± 0.0007 Å
b	16.8611 ± 0.0006 Å
c	19.2395 ± 0.0007 Å
α	90°
β	103.306 ± 0.001°
γ	90°
Cell volume	6053.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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