Crystallography Open Database

Information card for entry 1504785

Preview

Coordinates	1504785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16 Cl8 Fe N6 O8
Calculated formula	C30 H16 Cl8 Fe N6 O8
SMILES	[Fe]1234([n]5ccc(Cl)cc5c5[n]1c(cc(Cl)c5)c1[n]2ccc(Cl)c1)[n]1ccc(Cl)cc1c1[n]3c(cc(Cl)c1)c1[n]4ccc(Cl)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Highly efficient alkene epoxidation and aziridination catalyzed by iron(II) salt + 4,4',4''-trichloro-2,2':6',2''-terpyridine/4,4''-dichloro-4'-O-PEG-OCH3-2,2':6',2''-terpyridine.
Authors of publication	Liu, Peng; Wong, Ella Lai-Ming; Yuen, Angella Wing-Hoi; Che, Chi-Ming
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3275 - 3278
a	9.931 ± 0.002 Å
b	9.983 ± 0.002 Å
c	18.837 ± 0.004 Å
α	99.01 ± 0.03°
β	98.39 ± 0.03°
γ	90.87 ± 0.03°
Cell volume	1823.4 ± 0.7 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504785.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504785.cif
42362	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504785 via cif-deposit CGI script.	1504785.cif