Crystallography Open Database

Information card for entry 4330435

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Structure parameters

Formula	C52 H51 B Fe O2 P3
Calculated formula	C52 H51 B Fe 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	10.1285 ± 0.0001 Å
b	39.172 ± 0.0005 Å
c	11.7611 ± 0.0001 Å
α	90°
β	111.196 ± 0.001°
γ	90°
Cell volume	4350.58 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0425
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4330435.cif
179407	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 4/33/04.	4330435.cif
79690	2013-04-05	cif/ Adding structures of 4330435 via cif-deposit CGI script.	4330435.cif