Crystallography Open Database

Information card for entry 4346386

Preview

Coordinates	4346386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H50 B Cl2 F20 P6 Re
Calculated formula	C43 H50 B Cl2 F20 P6 Re
SMILES	[Re]123([P](C)(C)CC[P]1(C)C)([P](C)(C)CC[P]2(C)C)[P](C)(C)CC[P]3(C)C.[B-](c1c(c(F)c(F)c(F)c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl
Title of publication	Homoleptic Tris-Diphosphine Re(I) and Re(II) Complexes and Re(II) Photophysics and Photochemistry.
Authors of publication	Adams, Jeramie J.; Arulsamy, Navamoney; Sullivan, B. Patrick; Roddick, Dean M.; Neuberger, Amelia; Schmehl, Russell H.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	23
Pages of publication	11136 - 11149
a	10.1455 ± 0.0001 Å
b	16.3292 ± 0.0002 Å
c	17.6183 ± 0.0002 Å
α	63.246 ± 0.001°
β	79.856 ± 0.001°
γ	89.389 ± 0.001°
Cell volume	2557.75 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.038
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
231752 (current)	2019-11-23	cif/ Adding structures of 4346386, 4346387, 4346388, 4346389, 4346390, 4346391, 4346392, 4346393, 4346394, 4346395, 4346396 via cif-deposit CGI script.	4346386.cif