Crystallography Open Database

Information card for entry 4309321

Preview

Coordinates	4309321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H102 F12 Fe N2 O18 P2
Calculated formula	C76 H98 F12 Fe N2 O18 P2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH2+]Cc1ccc(C)cc1)[cH]1[cH]5[cH]6[cH]7[c]81C[NH2+]Cc1ccc(C)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12.O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12.O.O
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	10.568 ± 0.007 Å
b	18.641 ± 0.012 Å
c	22.41 ± 0.02 Å
α	78.21 ± 0.03°
β	82.02 ± 0.03°
γ	69.27 ± 0.02°
Cell volume	4031 ± 5 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	0.111
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.342
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.	4309321.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309321.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309321.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).	4309321.cif