Crystallography Open Database

Information card for entry 4119965

4119964 << 4119965 >> 4119966

Preview

Coordinates	4119965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H13 B Cl3 F25 N3 O Re
Calculated formula	C36 H13 B Cl3 F25 N3 O Re
Title of publication	The Electronic Nature of Terminal Oxo Ligands in Transition-Metal Complexes: Ambiphilic Reactivity of Oxorhenium Species
Authors of publication	Jessica L. Smeltz; Cassandra P. Lilly; Paul D. Boyle; Elon A. Ison
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9433 - 9441
a	10.841 ± 0.003 Å
b	11.689 ± 0.004 Å
c	16.724 ± 0.005 Å
α	90.926 ± 0.009°
β	108.058 ± 0.013°
γ	100.435 ± 0.011°
Cell volume	1975.6 ± 1.1 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178970 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119965.cif
104732	2014-03-11	cif/ Adding structures of 4119965 via cif-deposit CGI script.	4119965.cif