Crystallography Open Database

Information card for entry 4334371

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Structure parameters

Formula	C43 H65 B Br Fe N O1.5 P4
Calculated formula	C43 H65 B Br Fe N O1.5 P4
Title of publication	Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendent Amine
Authors of publication	Zachariah M. Heiden; Shentan Chen; Michael T. Mock; William G. Dougherty; W. Scott Kassel; Roger Rousseau; R. Morris Bullock
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4026 - 4039
a	19.3987 ± 0.0014 Å
b	9.8949 ± 0.0007 Å
c	23.4389 ± 0.0016 Å
α	90°
β	98.601 ± 0.002°
γ	90°
Cell volume	4448.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0742
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4334371.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.	4334371.cif
100189	2014-02-04	cif/ Adding structures of 4334371 via cif-deposit CGI script.	4334371.cif