Crystallography Open Database

Information card for entry 7115209

Preview

Coordinates	7115209.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-Bis(ferrocenyl)allylium hexafluorophosphate
Formula	C23 H21 F6 Fe2 P
Calculated formula	C23 H18 F6 Fe2 P
Title of publication	Effect of the end-groups upon delocalisation in polymethines: the first crystallographically characterised bond-alternated cyanine
Authors of publication	Barlow, Stephen; Henling, Lawrence M.; Day, Michael W.; Marder, Seth R.; Marder, Seth R.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	16
Pages of publication	1567
a	14.42 ± 0.003 Å
b	12.267 ± 0.002 Å
c	24.062 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4256.3 ± 1.4 Å³
Cell temperature	83 K
Ambient diffraction temperature	83 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	2.656
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7115209.cif
180266	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/52.	7115209.cif
120140	2014-07-12	cif/ Adding structures of 7115209, 7115210 via cif-deposit CGI script.	7115209.cif