Crystallography Open Database

Information card for entry 4327388

Preview

Coordinates	4327388.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	km2403
Formula	C23 H22 B F4 Fe2 N O7 P2
Calculated formula	C23 H22 B F4 Fe2 N O7 P2
SMILES	[Fe]12([Fe]3([P]1(c1ccccc1)C[NH+](C[P]23c1ccccc1)CCOC)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
Title of publication	Di-Iron Aza Diphosphido Complexes: Mimics for the Active Site of Fe-Only Hydrogenase, and Effects of Changing the Coordinating Atoms of the Bridging Ligand in [Fe2{μ-(ECH2)2NR}(CO)6]
Authors of publication	Pankaj Das; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Kenneth W. Muir
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8203 - 8205
a	8.9407 ± 0.0003 Å
b	30.1453 ± 0.001 Å
c	11.2557 ± 0.0003 Å
α	90°
β	112.167°
γ	90°
Cell volume	2809.42 ± 0.15 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
179376 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/73.	4327388.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327388.cif
61159	2012-06-25	cif/ Adding structures of 4327388 via cif-deposit CGI script.	4327388.cif