Crystallography Open Database

Information card for entry 4118516

Preview

Coordinates	4118516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Cl2 Fe N3 O2
Calculated formula	C36 H34 Cl2 Fe N3 O2
SMILES	[Fe]12(Cl)(Cl)[N]3=C(OC[C@@H]3C(C)C)c3c4n2c2c(cc(c5ccccc5)cc2c4cc(c3)c2ccccc2)C2OC[C@@H]([N]1=2)C(C)C
Title of publication	A Non-Heme Iron(III) Complex with Porphyrin-like Properties That Catalyzes Asymmetric Epoxidation
Authors of publication	Takashi Niwa; Masahisa Nakada
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13538 - 13541
a	11.749 ± 0.003 Å
b	23.17 ± 0.005 Å
c	27.499 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7486 ± 3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.2484
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118516.cif
76056	2013-03-15	cif/ Adding structures of 4118516 via cif-deposit CGI script.	4118516.cif