Crystallography Open Database

Information card for entry 4106194

Preview

Coordinates	4106194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H62 F6 Fe N6 O7 S2
Calculated formula	C94 H62 F6 Fe N6 O7.177 S2
Title of publication	Iron-Catalyzed Asymmetric Epoxidation of β,β-Disubstituted Enones
Authors of publication	Yasuhiro Nishikawa; Hisashi Yamamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8432 - 8435
a	12.581 ± 0.002 Å
b	16.682 ± 0.003 Å
c	21.338 ± 0.004 Å
α	108.511 ± 0.003°
β	90.726 ± 0.003°
γ	112 ± 0.003°
Cell volume	3893.1 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1084
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106194.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106194.cif
52992	2012-04-17	cif/ Adding structures of 4106194 via cif-deposit CGI script.	4106194.cif