Crystallography Open Database

Information card for entry 4084525

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Coordinates	4084525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 O2 Ru
Calculated formula	C18 H22 O2 Ru
SMILES	[Ru]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C/C=C/C(=O)OC(C)(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Gold-Catalyzed C‒H Bond Functionalization of Metallocenes: Synthesis of Densely Functionalized Ferrocene Derivatives
Authors of publication	López, Enol; Lonzi, Giacomo; López, Luis A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	5924
a	6.0237 ± 0.0001 Å
b	11.2033 ± 0.0002 Å
c	13.4735 ± 0.0003 Å
α	112.748 ± 0.001°
β	96.276 ± 0.001°
γ	95.676 ± 0.001°
Cell volume	823.57 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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