Crystallography Open Database

Information card for entry 4084241

Preview

Coordinates	4084241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 Fe2 N O4 P S
Calculated formula	C29 H22 Fe2 N O4 P S
SMILES	c12ccccc1[C]13=[C]45C(=CC=C1)c1cccc[n]1[Fe]14(C#[O])(C#[O])[Fe]35(C#[O])(C#[O])([P](C)(C)c3ccccc3)[S]21
Title of publication	Diiron Carbonyl Complexes Bearing an N,C,S-Pincer Ligand: Reactivity toward Phosphines, Heterolytic Fe‒Fe Cleavage, and Electrocatalytic Proton Reduction
Authors of publication	Hirotsu, Masakazu; Santo, Kiyokazu; Tsuboi, Chiaki; Kinoshita, Isamu
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	16
Pages of publication	4260
a	13.6517 ± 0.0012 Å
b	13.3882 ± 0.0011 Å
c	14.5907 ± 0.0012 Å
α	90°
β	94.79 ± 0.002°
γ	90°
Cell volume	2657.5 ± 0.4 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	7
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	0.0674
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178731 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/42.	4084241.cif
123106	2014-09-06	cif/ Updating files of 4084240, 4084241, 4084242, 4084243 Original log message: Adding full bibliography for 4084240--4084243.cif.	4084241.cif
122162	2014-08-18	cif/ Adding structures of 4084240, 4084241, 4084242, 4084243 via cif-deposit CGI script.	4084241.cif