Crystallography Open Database

Information card for entry 4081490

Preview

Coordinates	4081490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Fe N2 O3
Calculated formula	C17 H18 Fe N2 O3
Title of publication	Metallocene-Modified Uracils: Synthesis, Structure, and Biological Activity
Authors of publication	Kowalski, Konrad; Skiba, Joanna; Oehninger, Luciano; Ott, Ingo; Solecka, Jolanta; Rajnisz, Aleksandra; Therrien, Bruno
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5766
a	10.1451 ± 0.0009 Å
b	11.0305 ± 0.0006 Å
c	13.9622 ± 0.0011 Å
α	90°
β	98.566 ± 0.007°
γ	90°
Cell volume	1545 ± 0.2 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	0.087
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178703 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14.	4081490.cif
89739	2013-11-10	cif/ Adding structures of 4081490, 4081491 via cif-deposit CGI script.	4081490.cif