Crystallography Open Database

Information card for entry 4064339

Preview

Coordinates	4064339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 B F3 Fe N
Calculated formula	C14 H19 B F3 Fe N
SMILES	[Fe]12345678([N]9([CH]5=[CH]6[CH]7=[CH]89)[B](F)(F)F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Synthesis and Structures of 1′,2′,3′,4′,5′-Pentamethylazaferrocene Complexes with Lewis Acidic Boranes
Authors of publication	Brunker, Tim J.; Roembke, Benjamin T.; Golen, James A.; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	8
Pages of publication	2272
a	7.5409 ± 0.0012 Å
b	15.389 ± 0.003 Å
c	12.581 ± 0.002 Å
α	90°
β	95.792 ± 0.002°
γ	90°
Cell volume	1452.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178537 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/43.	4064339.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064339.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064339.cif
32864	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064337, 4064338, 4064339 via cif-deposit CGI script.	4064339.cif