Crystallography Open Database

Information card for entry 7022103

Preview

Coordinates	7022103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H64 Fe2 N4 O2 S4 Zn
Calculated formula	C68 H64 Fe2 N4 O2 S4 Zn
SMILES	O1CCCC1.c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Zn](n78)([n]56)n34)c1ccc(cc1)C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[c]7([cH]61)C1SCCS1)c1ccc(cc1)C)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[c]7([cH]61)C1SCCS1.O1CCCC1
Title of publication	Long-range electronic connection in picket-fence like ferrocene-porphyrin derivatives.
Authors of publication	Devillers, Charles H.; Milet, Anne; Moutet, Jean-Claude; Pécaut, Jacques; Royal, Guy; Saint-Aman, Eric; Bucher, Christophe
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	4
Pages of publication	1196 - 1209
a	18.415 ± 0.006 Å
b	12.697 ± 0.004 Å
c	24.742 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5785 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1892
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
179926 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/21.	7022103.cif
89977	2013-11-17	cif/ Adding structures of 7022101, 7022102, 7022103, 7022104 via cif-deposit CGI script.	7022103.cif