Crystallography Open Database

Information card for entry 4512489

Preview

Coordinates	4512489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br Fe N5
Calculated formula	C20 H16 Br Fe N5
SMILES	Br[Fe]12[n]3c(cccc3N=C3N1C(=Nc1[n]2c(ccc1)C)c1c3cccc1)C
Title of publication	Regulation of Iron-Catalyzed Olefin Hydroboration by Ligand Modifications at a Remote Site
Authors of publication	Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K.
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	1
Pages of publication	411
a	16.847 ± 0.0003 Å
b	13.0275 ± 0.0002 Å
c	16.3223 ± 0.0012 Å
α	90°
β	96.25 ± 0.007°
γ	90°
Cell volume	3561 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179671 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24.	4512489.cif
130416	2015-02-04	cif/ Updating files of 4512489, 4512490, 4512491 Original log message: Adding full bibliography for 4512489--4512491.cif.	4512489.cif
128892	2014-12-21	cif/ Adding structures of 4512489, 4512490, 4512491 via cif-deposit CGI script.	4512489.cif