Crystallography Open Database

Information card for entry 4340188

Preview

Coordinates	4340188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H73 Cl6 Ga N2 O3
Calculated formula	C53 H73 Cl6 Ga N2 O3
SMILES	[Ga]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.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	16.2891 ± 0.0008 Å
b	18.0037 ± 0.0009 Å
c	20.2754 ± 0.001 Å
α	90°
β	112.814 ± 0.002°
γ	90°
Cell volume	5480.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1509
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.2098
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4340188.cif
118665	2014-06-30	cif/ Adding structures of 4340187, 4340188 via cif-deposit CGI script.	4340188.cif