Crystallography Open Database

Information card for entry 4113765

Preview

Coordinates	4113765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.5 H39 B2 Cl F24 Fe O2
Calculated formula	C53.5 H39 B2 Cl F24 Fe O2
Title of publication	Cationic Terminal Borylenes by Halide Abstraction: Synthesis and Spectroscopic and Structural Characterization of an FeB Double Bond
Authors of publication	Deborah L. Coombs; Simon Aldridge; Cameron Jones; David J. Willock
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6356 - 6357
a	36.301 ± 0.007 Å
b	25.675 ± 0.005 Å
c	23.956 ± 0.005 Å
α	90°
β	93.81 ± 0.03°
γ	90°
Cell volume	22278 ± 8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1679
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.1974
Weighted residual factors for all reflections included in the refinement	0.2356
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113765.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113765.cif
67037	2012-09-18	cif/ Adding structures of 4113765 via cif-deposit CGI script.	4113765.cif