Crystallography Open Database

Information card for entry 4084582

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Coordinates	4084582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Fe
Calculated formula	C38 H50 Fe
SMILES	[cH]12[c]3([cH]4[cH]5[c]1([Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Isolation and Structural Characterization of a Lewis Base-Free Monolithioferrocene
Authors of publication	Sasamori, Takahiro; Suzuki, Yuko; Tokitoh, Norihiro
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6696
a	5.9476 ± 0.0001 Å
b	16.4899 ± 0.0003 Å
c	16.5463 ± 0.0003 Å
α	90°
β	92.0537 ± 0.0011°
γ	90°
Cell volume	1621.74 ± 0.05 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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