Crystallography Open Database

Information card for entry 1519735

1519734 << 1519735 >> 1519736

Preview

Coordinates	1519735.cif
External links	PubChem

Structure parameters

Formula	C11 H11 Fe N4 O10
Calculated formula	C11 H11 Fe N4 O10
SMILES	c1cccc2c3cccc4C(=O)O[Fe]5([n]12)([n]34)([OH2])([OH2])ON(=[O]5)=O.N(=O)(=O)[O-]
Title of publication	C11H11FeN4O10
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	988
a	12.463 ± 0.005 Å
b	10.797 ± 0.001 Å
c	22.201 ± 0.005 Å
α	90°
β	91.765 ± 0.002°
γ	90°
Cell volume	2986 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0815
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519735.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519735.cif
136954	2015-05-19	cif/ Adding structures of 1519735 via cif-deposit CGI script.	1519735.cif