Crystallography Open Database

Information card for entry 4512491

Preview

Coordinates	4512491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 F6 Fe N5 O6 S2
Calculated formula	C23 H19 F6 Fe N5 O6 S2
SMILES	[Fe]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]3c(C)cccc3N(C)C3=[N]1C(=Nc1[n]2c(ccc1)C)c1c3cccc1
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	10.7036 ± 0.0002 Å
b	12.1278 ± 0.0002 Å
c	12.2733 ± 0.0009 Å
α	66.351 ± 0.005°
β	73.133 ± 0.005°
γ	69.747 ± 0.005°
Cell volume	1347.8 ± 0.12 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4512491.cif
130416	2015-02-04	cif/ Updating files of 4512489, 4512490, 4512491 Original log message: Adding full bibliography for 4512489--4512491.cif.	4512491.cif
128892	2014-12-21	cif/ Adding structures of 4512489, 4512490, 4512491 via cif-deposit CGI script.	4512491.cif