Crystallography Open Database

Information card for entry 4081525

Preview

Coordinates	4081525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Fe N6
Calculated formula	C28 H40 Fe N6
SMILES	[c]12([cH]3[cH]4[Fe]5678913([c]1([cH]9[cH]8[cH]7[cH]51)N=C(N1CCCC1)N1CCCC1)[cH]2[cH]46)N=C(N1CCCC1)N1CCCC1
Title of publication	Ferrocene-Based Bis(guanidines): Superbases for Tridentate N,Fe,N-Coordination
Authors of publication	Klapp, Lutz R. R.; Bruhn, Clemens; Leibold, Michael; Siemeling, Ulrich
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5862
a	26.484 ± 0.002 Å
b	20.994 ± 0.003 Å
c	9.2353 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5134.9 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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