Crystallography Open Database

Information card for entry 1519308

1519307 << 1519308 >> 1519309

Preview

Coordinates	1519308.cif

Structure parameters

Formula	C19 H5 B F10 Fe O2
Calculated formula	C19 H5 B F10 Fe O2
SMILES	[Fe]1234([cH]5[cH]1[cH]3[cH]4[cH]25)(C#[O])(C#[O])B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	(I.5-Cyclopentadienyl)-dicarbonyl-(bis(pentafluorophenyl)boryl)-iron
Authors of publication	Hursthouse, Michael B.; Light, Mark E.; Willock, D. J.; Dickinson, A. A.; Calder, R. J.; Al-Fawaz, A.; Aldridge, Simon
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	105
a	10.6895 ± 0.0002 Å
b	13.406 ± 0.0002 Å
c	13.6885 ± 0.0002 Å
α	93.628 ± 0.003°
β	93.588 ± 0.003°
γ	113.06 ± 0.003°
Cell volume	1793.08 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519308.cif
135658	2015-05-06	cif/ Adding structures of 1519308 via cif-deposit CGI script.	1519308.cif