Crystallography Open Database

Information card for entry 4340187

Preview

Coordinates	4340187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H71 Fe N2 O3
Calculated formula	C51 H71 Fe N2 O3
SMILES	[Fe]1234Oc5c(cc(cc5C[NH]1c1ccccc1[N]2(Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand.
Authors of publication	Lanznaster, Mauricio; Hratchian, Hrant P.; Heeg, Mary Jane; Hryhorczuk, Lew M.; McGarvey, Bruce R.; Schlegel, H. Bernhard; Verani, Claudio N.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	955 - 957
a	15.1273 ± 0.0003 Å
b	15.7187 ± 0.0003 Å
c	21.6951 ± 0.0004 Å
α	73.962 ± 0.001°
β	83.628 ± 0.001°
γ	75.346 ± 0.001°
Cell volume	4791.95 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.624
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
179504 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/01.	4340187.cif
118665	2014-06-30	cif/ Adding structures of 4340187, 4340188 via cif-deposit CGI script.	4340187.cif