Crystallography Open Database

Information card for entry 4505722

Preview

Coordinates	4505722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H64 Fe N2 O6
Calculated formula	C54 H64 Fe N2 O6
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1ccncc1)[c]1([cH]8[cH]7[cH]6[cH]51)/C=C/c1ccncc1.C(=O)(c1ccc(cc1)OCCCCCCCC)O.C(=O)(c1ccc(cc1)OCCCCCCCC)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	10.6119 ± 0.0008 Å
b	16.01 ± 0.002 Å
c	16.438 ± 0.002 Å
α	64.011 ± 0.012°
β	76.227 ± 0.008°
γ	74.387 ± 0.008°
Cell volume	2394.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1371
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4505722.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505722.cif
53715	2012-04-20	cif/ Adding structures of 4505722 via cif-deposit CGI script.	4505722.cif