Crystallography Open Database

Information card for entry 4334369

Preview

Coordinates	4334369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 B F20 Fe N3 P4
Calculated formula	C40 H42 B F20 Fe N3 P4
SMILES	[FeH]12([N]#N)([P](CC)(CC)CN(C)C[P]1(CC)CC)[P](C)(C)C[P]2(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	17.1436 ± 0.0012 Å
b	13.5251 ± 0.0009 Å
c	19.9083 ± 0.0013 Å
α	90°
β	90.706 ± 0.004°
γ	90°
Cell volume	4615.8 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0469
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179446 (current)	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 4/33/43.	4334369.cif
100187	2014-02-04	cif/ Adding structures of 4334369 via cif-deposit CGI script.	4334369.cif