Crystallography Open Database

Information card for entry 7026785

Preview

Coordinates	7026785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F3 Fe2 O6 S
Calculated formula	C19 H17 F3 Fe2 O6 S
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]1672345(C(=O)[Fe]23457([cH]7[cH]2[cH]3[cH]4[cH]57)(C#[O])C1[CH]6=[C](C)C)C#[O].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Cationic diiron and diruthenium μ-allenyl complexes: synthesis, X-ray structures and cyclization reactions with ethyldiazoacetate/amine affording unprecedented butenolide- and furaniminium-substituted bridging carbene ligands.
Authors of publication	Boni, Adriano; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	45
Pages of publication	10866 - 10875
a	10.6193 ± 0.0015 Å
b	21.194 ± 0.003 Å
c	9.5464 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2148.6 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179973 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026785.cif
93597	2014-01-13	cif/ Adding structures of 7026781, 7026782, 7026783, 7026784, 7026785, 7026786 via cif-deposit CGI script.	7026785.cif