Crystallography Open Database

Information card for entry 4331535

Preview

Coordinates	4331535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H33 F8 Fe N7 O
Calculated formula	C51 H33 F8 Fe N7 O
Title of publication	Spectroscopic Properties and Electronic Structure of Five- and Six-Coordinate Iron(II) Porphyrin NO Complexes: Effect of the Axial N-Donor Ligand
Authors of publication	Praneeth, V. K. K.; Näther, Christian; Peters, Gerhard; Lehnert, Nicolai
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2795 - 2811
a	13.1263 ± 0.001 Å
b	12.8848 ± 0.0007 Å
c	25.803 ± 0.0019 Å
α	90°
β	96.072 ± 0.009°
γ	90°
Cell volume	4339.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0487
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331535.cif
97691	2014-01-29	cif/ Adding structures of 4331535 via cif-deposit CGI script.	4331535.cif