Crystallography Open Database

Information card for entry 7223954

Preview

Coordinates	7223954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(SFc,SFc)-11a
Formula	C46 H39 Fe2 N P2
Calculated formula	C46 H39 Fe2 N P2
SMILES	[Fe]12345678([c]9(C/N=C/[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%10([cH]%12[cH]%13[cH]%11%14)P(c%10ccccc%10)c%10ccccc%10)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
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	7.9187 ± 0.0011 Å
b	16.357 ± 0.002 Å
c	28.737 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3722.2 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1312
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	7223954.cif