Crystallography Open Database

Information card for entry 7019869

7019868 << 7019869 >> 7019870

Preview

Coordinates	7019869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 Fe2 N O5 P S
Calculated formula	C30 H23 Fe2 N O5 P S
SMILES	[Fe]123([Fe]([S]1=Cc1[n]2cccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[O]=C3C)(C#[O])C#[O]
Title of publication	The reactions of pyridinyl thioesters with triiron dodecacarbonyl: their novel diiron carbonyl complexes and mechanistic investigations.
Authors of publication	Long, Li; Xiao, Zhiyin; Zampella, Giuseppe; Wei, Zhenhong; De Gioia, Luca; Liu, Xiaoming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	31
Pages of publication	9482 - 9492
a	9.0878 ± 0.0018 Å
b	12.58 ± 0.003 Å
c	13.299 ± 0.003 Å
α	69.848 ± 0.002°
β	84.859 ± 0.002°
γ	88.663 ± 0.002°
Cell volume	1421.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0391
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7019869.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019869.cif
64335	2012-08-12	cif/ Adding structures of 7019868, 7019869, 7019870, 7019871, 7019872 via cif-deposit CGI script.	7019869.cif