Crystallography Open Database

Information card for entry 7019870

7019869 << 7019870 >> 7019871

Preview

Coordinates	7019870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Fe2 N2 O5 S
Calculated formula	C16 H10 Fe2 N2 O5 S
SMILES	[Fe]123([Fe]([S]1Cc1[n]2cccc1)([n]1c3cccc1)(C#[O])(C#[O])C#[O])(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	8.784 ± 0.005 Å
b	12.502 ± 0.007 Å
c	16.016 ± 0.008 Å
α	90°
β	92.832 ± 0.006°
γ	90°
Cell volume	1756.7 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1117
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179902 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98.	7019870.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019870.cif
64335	2012-08-12	cif/ Adding structures of 7019868, 7019869, 7019870, 7019871, 7019872 via cif-deposit CGI script.	7019870.cif