Crystallography Open Database

Information card for entry 4026883

Preview

Coordinates	4026883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H22 Fe N2 O4
Calculated formula	C33 H22 Fe N2 O4
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)Oc1c(cc(cc1C#Cc1ccncc1)C(=O)OC)C#Cc1ccncc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Design and Construction of Endo-Functionalized Multiferrocenyl Hexagons via Coordination-Driven Self-Assembly and Their Electrochemistry
Authors of publication	Li-Jun Chen; Quan-Jie Li; Jiuming He; Hongwei Tan; Zeper Abliz; Hai-Bo Yang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1148 - 1153
a	25.4291 ± 0.0008 Å
b	10.2386 ± 0.0003 Å
c	20.0586 ± 0.0007 Å
α	90°
β	91.039 ± 0.001°
γ	90°
Cell volume	5221.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026883.cif
80941	2013-04-11	cif/ Adding structures of 4026883 via cif-deposit CGI script.	4026883.cif