Crystallography Open Database

Information card for entry 4086170

Preview

Coordinates	4086170.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(CNtBu)2(NPPN)](BF4)2 ú 0.70 H2O
Formula	C50 H65.39 B2 F8 Fe N4 O0.7 P2
Calculated formula	C50 H65.396 B2 F8 Fe N4 O0.698 P2
Title of publication	Chiral Iron(II) NPPN Complexes: Synthesis and Application in the Asymmetric Strecker Reaction of Azomethine Imines
Authors of publication	Huber, Raffael; Bigler, Raphael; Mezzetti, Antonio
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3374
a	10.954 ± 0.0004 Å
b	10.954 ± 0.0004 Å
c	41.6585 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4998.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4086170.cif
152777	2015-08-05	cif/ Adding structures of 4086170 via cif-deposit CGI script.	4086170.cif