Crystallography Open Database

Information card for entry 4084079

Preview

Coordinates	4084079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H31 F3 Fe2 N2 O5 S
Calculated formula	C32 H31 F3 Fe2 N2 O5 S
SMILES	[Fe]123456([Fe]789%10([cH]%11[cH]7[cH]8[cH]9[cH]%10%11)(C#[O])(C5=O)[C]6N(C)c5c(cccc5C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)C#[N]c1c(cccc1C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Coupling of Isocyanide and μ-Aminocarbyne Ligands in Diiron Complexes Promoted by Hydride Addition
Authors of publication	Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	15
Pages of publication	3990
a	9.1734 ± 0.0018 Å
b	12.465 ± 0.003 Å
c	27.229 ± 0.005 Å
α	90°
β	93.88 ± 0.03°
γ	90°
Cell volume	3106.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1124
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
178729 (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 4/08/40.	4084079.cif
123077	2014-09-06	cif/ Updating files of 4084078, 4084079 Original log message: Adding full bibliography for 4084078--4084079.cif.	4084079.cif
120752	2014-07-25	cif/ Adding structures of 4084079 via cif-deposit CGI script.	4084079.cif