Crystallography Open Database

Information card for entry 4505841

Preview

Coordinates	4505841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Fe N2 O4
Calculated formula	C32 H26 Fe N2 O4
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1ccncc1)[c]1([cH]5[cH]6[cH]7[cH]81)/C=C/c1ccncc1.c1(ccc(cc1)C(=O)O)C(=O)O
Title of publication	Self-Assembly of Discrete Organometallic−Organic Hybrid Supramolecular Arrays from Ferrocenyl Dipyridines and Terephthalic and Trimesic Acids
Authors of publication	Shin, Dong Mok; Chung, Young Keun; Lee, In Su
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	6
Pages of publication	493
a	10.512 ± 0.0011 Å
b	10.6129 ± 0.0013 Å
c	11.9898 ± 0.0017 Å
α	99.491 ± 0.011°
β	104.692 ± 0.01°
γ	92.19 ± 0.009°
Cell volume	1271.7 ± 0.3 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	0.0939
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179594 (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 4/50/58.	4505841.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505841.cif
53951	2012-04-20	cif/ Adding structures of 4505841, 4505842 via cif-deposit CGI script.	4505841.cif