Crystallography Open Database

Information card for entry 1517133

Preview

Coordinates	1517133.cif

Structure parameters

Formula	C25 H21 F Fe N2 O Se
Calculated formula	C25 H21 F Fe N2 O Se
SMILES	[Se]=C(NC(=O)c1c(F)cccc1)Nc1cc(c(cc1)[c]12[cH]3[Fe]4567891([cH]3[cH]6[cH]25)[cH]1[cH]4[cH]9[cH]8[cH]71)C
Title of publication	Synthesis, chemical characterization, DNA interaction and antioxidant studies of ortho, meta and para fluoro substituted ferrocene incorporated selenoureas
Authors of publication	Raja Azadar Hussain; Amin Badshash; Manzar Sohail; Bhajan Lal; Ataf Ali Altaf
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	402
Pages of publication	133 - 139
a	9.975 ± 0.0008 Å
b	9.999 ± 0.0005 Å
c	11.136 ± 0.0003 Å
α	92.579 ± 0.002°
β	102.078 ± 0.005°
γ	99.957 ± 0.003°
Cell volume	1065.95 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	1517133.cif
120400	2014-07-15	cif/ Adding structures of 1517133 via cif-deposit CGI script.	1517133.cif