Crystallography Open Database

Information card for entry 7009093

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Coordinates	7009093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H41 B F15 N O2 Zr
Calculated formula	C48 H41 B F15 N O2 Zr
SMILES	[Zr]123456789%10([c]%11(C(C)(C)[c]%125[cH]6[cH]7[cH]8[cH]9%12)[cH]1[cH]2[cH]3[cH]4%11)([n]1ccccc1)C[CH]%10=CC[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C1CCCO1.C1CCOC1
Title of publication	Studies on ansa-zirconocene‒butadiene derivatives
Authors of publication	Green, Jennifer C.; Green, Malcolm L. H.; Taylor, Grant C.; Saunders, John
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	3
Pages of publication	317
a	11.724 ± 0.002 Å
b	17.331 ± 0.006 Å
c	22.963 ± 0.009 Å
α	90°
β	91.884 ± 0.002°
γ	90°
Cell volume	4663 ± 3 Å³
Cell temperature	0 K
Ambient diffraction temperature	0 K
Number of distinct elements	7
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	0.0612
Weighted residual factors for significantly intense reflections	0.0719
Goodness-of-fit parameter for significantly intense reflections	1.6037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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