Crystallography Open Database

Information card for entry 7115966

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Coordinates	7115966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Fe N
Calculated formula	C17 H17 Fe N
SMILES	[Fe]12345678([c]9([cH]3[cH]1[cH]4[cH]29)[C@H](c1ccccc1)N)[cH]1[cH]7[cH]8[cH]5[cH]61
Title of publication	Direct enantiospecific substitution of primary alpha-aminoalkylferrocenes via Lewis acid-catalyzed C-N bond cleavage
Authors of publication	Meng-Guang Zhou; Wen-Zhao Zhang; Shi-Kai Tian
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14531
a	6.0146 ± 0.0003 Å
b	23.0686 ± 0.0008 Å
c	9.9522 ± 0.0003 Å
α	90°
β	96.97 ± 0.004°
γ	90°
Cell volume	1370.65 ± 0.09 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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