Crystallography Open Database

Information card for entry 7116755

Preview

Coordinates	7116755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 B Cu F5 N4 O3
Calculated formula	C18 H18 B Cu F5 N4 O3
Title of publication	Redox-induced fluoride ligand dissociation stabilized by intramolecular hydrogen bonding
Authors of publication	Cameron M. Moore; Nathaniel K. Szymczak
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5490
a	15.4006 ± 0.0003 Å
b	9.5362 ± 0.0002 Å
c	28.09 ± 0.002 Å
α	90°
β	90.988 ± 0.006°
γ	90°
Cell volume	4124.8 ± 0.3 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180281 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/67.	7116755.cif
133980	2015-03-17	cif/ Adding structures of 7116755, 7116756 via cif-deposit CGI script.	7116755.cif