Crystallography Open Database

Information card for entry 7223952

Preview

Coordinates	7223952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H46 B Br2 Cl4 Fe3 N P2
Calculated formula	C48 H46 B Br2 Cl4 Fe3 N P2
SMILES	Br[Fe]1(Br)[P]([c]23[cH]4[Fe]56789%102([c]3(C=[N]1C[c]12[Fe]3%11%12%13%14%15%16([c]1([P](c1ccccc1)(c1ccccc1)[BH3])[cH]3[cH]%11[cH]2%12)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)[cH]6[cH]45)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1.C(Cl)Cl.ClCCl
Title of publication	Synthesis, coordination behavior and structural features of chiral iron(II) PNP diferrocene complexes
Authors of publication	Zirakzadeh, Afrooz -; Karl, Kirchner; Roller, Alexander; Stöger, Berthold; Carvalho, Maria de Deus; Ferreira, Liliana
Journal of publication	RSC Adv.
Year of publication	2016
a	9.3238 ± 0.0003 Å
b	18.863 ± 0.0007 Å
c	13.904 ± 0.0005 Å
α	90°
β	97.689 ± 0.002°
γ	90°
Cell volume	2423.38 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
174677 (current)	2016-01-21	cif/ Adding structures of 7223951, 7223952, 7223953, 7223954 via cif-deposit CGI script.	7223952.cif