Crystallography Open Database

Information card for entry 7005352

Preview

Coordinates	7005352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H35 B7 F3 Fe2 N O6 P2
Calculated formula	C43 H35 B7 F3 Fe2 N O6 P2
SMILES	[Fe]1234([Fe]56([B]783([BH]391[CH]1%10[BH]%1173[BH]37%10[BH]291[B]467([B]58%113F)F)F)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and reactivity of fluorinated ferracarborane anions.
Authors of publication	Franken, Andreas; Hodson, Bruce E.; McGrath, Thomas D.; Stone, F Gordon A
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	22
Pages of publication	2254 - 2262
a	18.942 ± 0.003 Å
b	8.7935 ± 0.0013 Å
c	27.143 ± 0.004 Å
α	90°
β	109.138 ± 0.008°
γ	90°
Cell volume	4271.2 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
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	0.086
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179757 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/53.	7005352.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005352.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005352.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005352.cif