Crystallography Open Database

Information card for entry 1507655

Preview

Coordinates	1507655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Fe N O Se
Calculated formula	C13 H15 Fe N O Se
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=[Se])NCCO)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Ferrocenylselenoamides: synthesis, characterization and cytotoxic properties.
Authors of publication	Gutiérrez-Hernández, Alejandro I; López-Cortés, José G; Ortega-Alfaro, M Carmen; Ramírez-Apan, M Teresa; Cázares-Marinero, José de Jesús; Toscano, Rubén A
Journal of publication	Journal of medicinal chemistry
Year of publication	2012
Journal volume	55
Journal issue	10
Pages of publication	4652 - 4663
a	17.983 ± 0.0019 Å
b	7.4102 ± 0.0008 Å
c	19.235 ± 0.002 Å
α	90°
β	93.649 ± 0.002°
γ	90°
Cell volume	2558 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507655.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507655.cif
59758	2012-06-13	cif/ Adding structures of 1507655 via cif-deposit CGI script.	1507655.cif