Crystallography Open Database

Information card for entry 4330424

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Structure parameters

Formula	C47 H48 B Fe N2 P3
Calculated formula	C47 H48 B Fe N2 P3
SMILES	[Fe]123(N[N]2(C)C)[P](C[B](c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
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	13.294 ± 0.003 Å
b	22.458 ± 0.005 Å
c	13.418 ± 0.003 Å
α	90°
β	94.24 ± 0.03°
γ	90°
Cell volume	3995.1 ± 1.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	4330424.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.	4330424.cif
79679	2013-04-05	cif/ Adding structures of 4330424 via cif-deposit CGI script.	4330424.cif