Crystallography Open Database

Information card for entry 4001766

Preview

Coordinates	4001766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H27 Cl14 Fe
Calculated formula	C39 H27 Cl14 Fe
SMILES	[Fe]12345678([c]9([c]1([cH]2[c]3([c]49C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)/C=C/c1c(Cl)c(Cl)c(c(Cl)c1Cl)[C](c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C
Title of publication	Bistability of Fc-PTM-Based Dyads: The Role of the Donor Strength
Authors of publication	Guasch, Judith; Grisanti, Luca; Jung, Stefan; Morales, Dayana; D’Avino, Gabriele; Souto, Manuel; Fontrodona, Xavier; Painelli, Anna; Renz, Franz; Ratera, Imma; Veciana, Jaume
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	5
Pages of publication	808
a	8.771 ± 0.009 Å
b	15.632 ± 0.017 Å
c	17.623 ± 0.02 Å
α	71.72 ± 0.02°
β	86.96 ± 0.02°
γ	86.73 ± 0.03°
Cell volume	2289 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.33
Residual factor for significantly intense reflections	0.1698
Weighted residual factors for significantly intense reflections	0.3785
Weighted residual factors for all reflections included in the refinement	0.4274
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001766.cif
85686	2013-05-07	cif/ Adding structures of 4001766 via cif-deposit CGI script.	4001766.cif