Crystallography Open Database

Information card for entry 4341313

Preview

Coordinates	4341313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H19 Br3 Fe N O
Calculated formula	C9 H19 Br3 Fe N O
SMILES	CC1(C)CCCC([NH+]1O[Fe](Br)(Br)Br)(C)C
Title of publication	Oxidation of Alcohols and Activated Alkanes with Lewis Acid-Activated TEMPO.
Authors of publication	Nguyen, Thuy-Ai D; Wright, Ashley M.; Page, Joshua S.; Wu, Guang; Hayton, Trevor W.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11377 - 11387
a	11.8901 ± 0.0009 Å
b	13.0806 ± 0.001 Å
c	9.4327 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1467.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.0462
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179516 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13.	4341313.cif
126956	2014-11-12	cif/ Updating files of 4341313, 4341314 Original log message: Adding full bibliography for 4341313--4341314.cif.	4341313.cif
125504	2014-10-17	cif/ Adding structures of 4341313, 4341314 via cif-deposit CGI script.	4341313.cif