Crystallography Open Database

Information card for entry 4309320

Preview

Coordinates	4309320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 F6 Fe N O8 P
Calculated formula	C43 H54 F6 Fe N O8 P
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH2+]Cc1ccc(C)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cccc2
Title of publication	Chemical and Electrochemical Formation of Pseudorotaxanes Composed of Alkyl(ferrocenylmethyl)ammmonium and Dibenzo[24]crown-8
Authors of publication	Masaki Horie; Yuji Suzaki; Kohtaro Osakada
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5844 - 5853
a	10.1889 ± 0.0013 Å
b	11.05 ± 0.003 Å
c	19.46 ± 0.002 Å
α	87.09 ± 0.03°
β	77.37 ± 0.02°
γ	89.02 ± 0.02°
Cell volume	2135.1 ± 0.7 Å³
Cell temperature	93.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309320.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309320.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309320.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309320.cif