Crystallography Open Database

Information card for entry 4350578

Preview

Coordinates	4350578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(bpb)Fe(NO2)(py)].0.5py
Formula	C25.5 H19.5 Fe N6.5 O4
Calculated formula	C25.5 H19.5 Fe N6.5 O4
Title of publication	Stoichiometric and catalytic secondary O-atom transfer by Fe(III)-NO2 complexes derived from a planar tetradentate non-heme ligand: reminiscence of heme chemistry.
Authors of publication	Afshar, Raman K.; Eroy-Reveles, Aura A; Olmstead, Marilyn M.; Mascharak, Pradip K.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	25
Pages of publication	10347 - 10354
a	15.7696 ± 0.001 Å
b	10.0146 ± 0.0007 Å
c	15.6912 ± 0.001 Å
α	90°
β	112.451 ± 0.002°
γ	90°
Cell volume	2290.2 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1215
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.2025
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
239948 (current)	2019-11-25	cif/ Adding structures of 4350578 via cif-deposit CGI script.	4350578.cif