Crystallography Open Database

Information card for entry 4505726

Preview

Coordinates	4505726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H64 Fe2 N4 O10
Calculated formula	C68 H62 Fe2 N4 O10
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)/C=C/c1c(cncc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)/C=C/c1c(cncc1)C.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1c(c[nH+]cc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)/C=C/c1c(c[nH+]cc1)C.c1(cc(ccc1)C(=O)O)C(=O)[O-].c1(cc(ccc1)C(=O)[O-])C(=O)O.O.O
Title of publication	Self-Assembly of Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Aromatic Carboxylic Acids
Authors of publication	Lee, In Su; Shin, Dong Mok; Chung, Young Keun
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	4
Pages of publication	521
a	9.396 ± 0.001 Å
b	10.246 ± 0.001 Å
c	16.126 ± 0.001 Å
α	99.329 ± 0.004°
β	101.505 ± 0.005°
γ	106.72 ± 0.005°
Cell volume	1416.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505726.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505726.cif
53719	2012-04-20	cif/ Adding structures of 4505726 via cif-deposit CGI script.	4505726.cif