Crystallography Open Database

Information card for entry 4082766

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Coordinates	4082766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66.67 N2 Zr
Calculated formula	C60 H66.66 N2 Zr
Title of publication	Synthesis and Reactivity of Bis(η5:η1-pentafulvene)zirconium Complexes
Authors of publication	Ebert, Hanna; Timmermann, Vanessa; Oswald, Tim; Saak, Wolfgang; Schmidtmann, Marc; Friedemann, Marion; Haase, Detlev; Beckhaus, Rüdiger
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	6
Pages of publication	1440
a	14.4928 ± 0.0004 Å
b	19.5385 ± 0.0006 Å
c	17.1184 ± 0.0005 Å
α	90°
β	92.018 ± 0.001°
γ	90°
Cell volume	4844.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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