Crystallography Open Database

Information card for entry 1545272

Preview

Coordinates	1545272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H23 Br4 Fe N2
Calculated formula	C11 H23 Br4 Fe N2
SMILES	Br[Fe](Br)(Br)[Br-].[N+]1(=CN(C(C)(C)C)CC1)C(C)(C)C
Title of publication	Esterification of the Primary Benzylic C-H Bonds with Carboxylic Acids Catalyzed by Ionic Iron(III) Complexes Containing an Imidazolinium Cation.
Authors of publication	Lu, Bing; Zhu, Fan; Sun, Hong-Mei; Shen, Qi
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	1132 - 1135
a	15.3952 ± 0.0008 Å
b	13.019 ± 0.0006 Å
c	38.748 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7766.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1576
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545272.cif
193640	2017-03-04	cif/ Updating files of 1545272 Original log message: Adding full bibliography for 1545272.cif.	1545272.cif
192175	2017-02-16	cif/ Adding structures of 1545272 via cif-deposit CGI script.	1545272.cif