Crystallography Open Database

Information card for entry 7217613

Preview

Coordinates	7217613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H46 Cu F6 Fe N4 P
Calculated formula	C49 H46 Cu F6 Fe N4 P
SMILES	[Cu]12([n]3c(cccc3c3[n]1c(c1c(C)cc(cc1C)C)ccc3)c1c(cc(cc1C)C)C)[n]1cc([c]34[cH]5[Fe]6789%10%113([cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)ccc1c1[n]2cc(C)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	5-Ferrocenyl-2,2 -bipyridine Ligands: synthesis, palladium(II) and copper(I) complexes, optical and electrochemical properties.
Authors of publication	Crowley, James D.; Scottwell, Synove O.; McAdam, C. John; Shaffer, Karl J.
Journal of publication	RSC Advances
Year of publication	2014
a	39.118 ± 0.003 Å
b	39.118 ± 0.003 Å
c	12.8349 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	19640 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
180507 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217613.cif
121528	2014-08-07	cif/ Adding structures of 7217612, 7217613, 7217614, 7217615, 7217616, 7217617, 7217618, 7217619, 7217620 via cif-deposit CGI script.	7217613.cif