Crystallography Open Database

Information card for entry 4119964

4119963 << 4119964 >> 4119965

Preview

Coordinates	4119964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H16 B Cl2 F25 N3 O Re
Calculated formula	C37 H16 B Cl2 F25 N3 O Re
SMILES	[Re]12(O[B](c3c(c(c(c(c3F)F)F)F)F)(c3c(c(c(c(c3F)F)F)F)F)c3c(c(c(c(c3F)F)F)F)F)(C)N(c3c(c(c(c(c3F)F)F)F)F)CC[N]1(C)CCN2c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
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	11.234 ± 0.004 Å
b	11.375 ± 0.004 Å
c	16.729 ± 0.006 Å
α	79.254 ± 0.009°
β	71.233 ± 0.01°
γ	79.984 ± 0.014°
Cell volume	1973.6 ± 1.2 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	0.0505
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	4119964.cif
104730	2014-03-11	cif/ Adding structures of 4119964 via cif-deposit CGI script.	4119964.cif