Crystallography Open Database

Information card for entry 4307529

Preview

Coordinates	4307529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 B F2 Fe N O
Calculated formula	C17 H14 B F2 Fe N O
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81[N]1=Cc2ccccc2O[B]1(F)F
Title of publication	Triferrocenes Built on a C3-Symmetric Ligand Platform: Entry to Redox-Activepseudo-Triphenylenes via Chelation-Driven Stereoselection of Triple Schiff Bases
Authors of publication	Young-Kwan Lim; Scott Wallace; John C. Bollinger; Xufang Chen; Dongwhan Lee
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1694 - 1703
a	6.229 ± 0.003 Å
b	14.553 ± 0.008 Å
c	15.613 ± 0.008 Å
α	90°
β	94.481 ± 0.015°
γ	90°
Cell volume	1411 ± 1.3 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179113 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/75.	4307529.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307529.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307529.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4307529.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307529.cif