Crystallography Open Database

Information card for entry 4309319

Preview

Coordinates	4309319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Fe N2
Calculated formula	C28 H28 Fe N2
SMILES	[Fe]12345678([c]9(/C=N/Cc%10ccc(C)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C=N/Cc1ccc(cc1)C
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	5.9651 ± 0.0011 Å
b	13.627 ± 0.002 Å
c	27.819 ± 0.008 Å
α	90°
β	102.955 ± 0.012°
γ	90°
Cell volume	2203.7 ± 0.8 Å³
Cell temperature	113.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4309319.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309319.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309319.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).	4309319.cif