Crystallography Open Database

Information card for entry 7026118

Preview

Coordinates	7026118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 B F4 Fe N O2
Calculated formula	C16 H12 B F4 Fe N O2
SMILES	[Fe]1234([n]5ccccc5)([c]56[c]4([cH]3[cH]2[cH]15)cccc6)(C#[O])C#[O].[B](F)(F)(F)[F-]
Title of publication	Iron indenyl carbonyl compounds: CO-releasing molecules.
Authors of publication	Hewison, Lindsay; Crook, Sian H.; Johnson, Tony R.; Mann, Brian E.; Adams, Harry; Plant, Sarah E.; Sawle, Philip; Motterlini, Roberto
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	38
Pages of publication	8967 - 8975
a	7.995 ± 0.0016 Å
b	9.542 ± 0.0019 Å
c	10.832 ± 0.002 Å
α	89.32 ± 0.03°
β	78.41 ± 0.03°
γ	82.82 ± 0.03°
Cell volume	803.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
179967 (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 7/02/61.	7026118.cif
93410	2014-01-13	cif/ Adding structures of 7026113, 7026114, 7026115, 7026116, 7026117, 7026118 via cif-deposit CGI script.	7026118.cif