Crystallography Open Database

Information card for entry 4104775

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Structure parameters

Formula	C110 H202 B2 Fe2 N4 O3 P6
Calculated formula	C110 H202 B2 Fe2 N4 O3 P6
Title of publication	Characterization of Structurally Unusual Diiron NxHy Complexes
Authors of publication	Caroline T. Saouma; Peter Müller; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10358 - 10359
a	15.914 ± 0.003 Å
b	27.596 ± 0.004 Å
c	25.488 ± 0.004 Å
α	90°
β	97.306 ± 0.003°
γ	90°
Cell volume	11103 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1471
Residual factor for significantly intense reflections	0.1303
Weighted residual factors for significantly intense reflections	0.3042
Weighted residual factors for all reflections included in the refinement	0.312
Goodness-of-fit parameter for all reflections included in the refinement	1.265
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104775.cif
178793	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47.	4104775.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104775.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104775.cif
29805	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104775 via cif-deposit CGI script.	4104775.cif