Crystallography Open Database

Information card for entry 1514137

Preview

Coordinates	1514137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 Cl3 Fe N2 O
Calculated formula	C27 H35 Cl3 Fe N2 O
SMILES	[Fe]1(Cl)([O](CC)CC)[n]2c(ccc2C(C)(C)C)=C(c2n1c(C(C)(C)C)cc2)c1c(Cl)cccc1Cl
Title of publication	Iron-mediated intermolecular N-group transfer chemistry with olefinic substrates
Authors of publication	Hennessy, Elisabeth T.; Liu, Richard Y.; Iovan, Diana A.; Duncan, Ryan A.; Betley, Theodore A.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1526
a	15.98 ± 0.003 Å
b	14.393 ± 0.002 Å
c	24.368 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5604.6 ± 1.6 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
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.	1514137.cif
108260	2014-03-30	cif/ Adding structures of 1514137 via cif-deposit CGI script.	1514137.cif