Crystallography Open Database

Information card for entry 4318798

Preview

Coordinates	4318798.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C50 H28 Cl8 Fe N12 O20
Calculated formula	C50 H28 Cl8 Fe N12 O20
SMILES	[Fe]123(n4c5=C(c6c(c(c(=C(c7n1c(C(=c1c(c(c(C(=c4c(c5N(=O)=O)N(=O)=O)c4c(cccc4Cl)Cl)[n]31)N(=O)=O)N(=O)=O)c1c(cccc1Cl)Cl)c(N(=O)=O)c7N(=O)=O)c1c(cccc1Cl)Cl)[n]26)N(=O)=O)N(=O)=O)c1c(cccc1Cl)Cl)([OH2])[OH2].O=C(C)C.C(=O)(C)C
Title of publication	Air-Stable, Electron-Deficient Fe(II) Catalytic Porphyrins. Characterization and Molecular Structures of Rare High Spin Fe(II) Hexacoordinated Porphyrins
Authors of publication	Kathleen M. Barkigia; Magali Palacio; Yu Sun; Marc Nogues; Mark W. Renner; François Varret; Pierrette Battioni; Daniel Mansuy; Jack Fajer
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5647 - 5649
a	17.244 ± 0.002 Å
b	27.055 ± 0.004 Å
c	13.712 ± 0.001 Å
α	90°
β	112.21 ± 0.01°
γ	90°
Cell volume	5922.5 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.076
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections	1.044
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.9385 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4318798.cif
179267	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/87.	4318798.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4318798.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318798.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318798.cif
15522	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318798 via cif-deposit CGI script.	4318798.cif