Crystallography Open Database

Information card for entry 4117587

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Coordinates	4117587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H50 F6 Fe N6.5 O9.5 S2
Calculated formula	C45 H42 F6 Fe N6.5 O9 S2
Title of publication	In Situ Assembly of Octahedral Fe(II) Complexes for the Enantiomeric Excess Determination of Chiral Amines Using Circular Dichroism Spectroscopy
Authors of publication	Justin M. Dragna; Gennaro Pescitelli; Lee Tran; Vincent M. Lynch; Eric V. Anslyn; Lorenzo Di Bari
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4398 - 4407
a	30.495 ± 0.002 Å
b	12.5164 ± 0.0009 Å
c	13.3325 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5088.9 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1689
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.373
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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