Crystallography Open Database

Information card for entry 4109638

Preview

Coordinates	4109638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H15 B F16 N4 O6 S2
Calculated formula	C29 H15 B F16 N4 O6 S2
SMILES	C1(=CC(C)=[N](c2c(c(c(c(c2F)F)F)F)F)[B]2(N1c1c(c(c(c(c1F)F)F)F)F)[n]1c(cccc1)c1cccc[n]21)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	A β-Diketiminate-Supported Boron Dication
Authors of publication	Dragoslav Vidovic; Michael Findlater; Alan H. Cowley
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8436 - 8437
a	12.756 ± 0.003 Å
b	15.622 ± 0.003 Å
c	18.567 ± 0.004 Å
α	98.15 ± 0.03°
β	109.09 ± 0.03°
γ	93.92 ± 0.03°
Cell volume	3435 ± 1.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.2818
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.2902
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109638.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109638.cif
58415	2012-05-28	cif/ Adding structures of 4109638 via cif-deposit CGI script.	4109638.cif