Crystallography Open Database

Information card for entry 4027692

Preview

Coordinates	4027692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H25 Fe N5 O
Calculated formula	C38 H25 Fe N5 O
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)c1nc2ccccc2cc1)[c]1(n2nnc(c2)c2ccc3ccc4cccc9ccc2c3c49)[cH]5[cH]6[cH]7[cH]81
Title of publication	Ion Pair Recognition Receptor Based on an Unsymmetrically 1,1'-Disubstituted Ferrocene-Triazole Derivative
Authors of publication	Francisco Otón; María del Carmen González; Arturo Espinosa; Carmen Ramírez de Arellano; Alberto Tárraga; Pedro Molina
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10083 - 10092
a	9.7002 ± 0.0003 Å
b	13.0829 ± 0.0003 Å
c	21.7792 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2763.93 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178455 (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 4/02/76.	4027692.cif
81778	2013-04-17	cif/ Adding structures of 4027692 via cif-deposit CGI script.	4027692.cif