Crystallography Open Database

Information card for entry 4330427

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Structure parameters

Formula	C55.5 H60 B Fe N2 O2 P3
Calculated formula	C55.5 H60 B Fe N2 O2 P3
Title of publication	Mononuclear Five- and Six-Coordinate Iron Hydrazido and Hydrazine Species
Authors of publication	Caroline T. Saouma; Connie C. Lu; Jonas C. Peters
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10043 - 10054
a	12.7493 ± 0.0001 Å
b	13.262 ± 0.0001 Å
c	17.4092 ± 0.0002 Å
α	68.453 ± 0.001°
β	69.945 ± 0.001°
γ	64.307 ± 0.001°
Cell volume	2407.19 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4330427.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4330427.cif
79682	2013-04-05	cif/ Adding structures of 4330427 via cif-deposit CGI script.	4330427.cif