Crystallography Open Database

Information card for entry 4511811

Preview

Coordinates	4511811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Cl3 F6 Fe O2
Calculated formula	C20 H11 Cl3 F6 Fe O2
SMILES	[Fe]12345678([c]9([cH]1[cH]3[cH]7[cH]29)C(O)(C(F)(F)F)C(F)(F)F)[c]1(C(=O)c2c(Cl)cc(Cl)cc2Cl)[cH]4[cH]6[cH]8[cH]51
Title of publication	Toward the Construction of 3D Dipeptide‒Metal Frameworks
Authors of publication	Emami, Seyedali; Paz, Filipe A. Almeida; Mendes, Adélio; Gales, Luís
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4777
a	7.35 ± 0.004 Å
b	8.248 ± 0.005 Å
c	17.977 ± 0.01 Å
α	87.036 ± 0.016°
β	89.136 ± 0.016°
γ	71.771 ± 0.01°
Cell volume	1033.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179665 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18.	4511811.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4511811.cif
122845	2014-09-06	cif/ Updating files of 4511807, 4511808, 4511809, 4511810, 4511811, 4511812 Original log message: Adding full bibliography for 4511807--4511812.cif.	4511811.cif
122359	2014-08-22	cif/ Adding structures of 4511811 via cif-deposit CGI script.	4511811.cif