Crystallography Open Database

Information card for entry 4336426

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Structure parameters

Formula	C25 H31 Cl2 Fe N7 O8
Calculated formula	C25 H31 Cl2 Fe N7 O8
Title of publication	Coordination Equilibria Between Seven- and Five-coordinate Iron(II) Complexes
Authors of publication	Michaela Grau; Jason England; Rafael Torres Martin de Rosales; Henry S. Rzepa; Andrew J. P. White; George J. P. Britovsek
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11867 - 11874
a	18.3004 ± 0.0002 Å
b	12.48519 ± 0.00017 Å
c	13.43464 ± 0.00016 Å
α	90°
β	90.6391 ± 0.0011°
γ	90°
Cell volume	3069.41 ± 0.06 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0496
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336426.cif
179467	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 4/33/64.	4336426.cif
102418	2014-02-20	cif/ Adding structures of 4336426 via cif-deposit CGI script.	4336426.cif