Crystallography Open Database

Information card for entry 1543709

Preview

Coordinates	1543709.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[P2(IPr)2Br]2[SnBr6]*THF
Formula	C112 H152 Br8 N8 O P4 Sn
Calculated formula	C112 H152 Br8 N8 O P4 Sn
SMILES	P(P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Br)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.P(P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Br)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Sn](Br)(Br)([Br-])(Br)([Br-])Br.O1CCCC1
Title of publication	N-heterocyclic carbene induced reductive coupling of phosphorus tribromide. Isolation of a bromine bridged P‒P bond and its subsequent reactivity.
Authors of publication	Waters, Jordan; Everitt, Thomas; Myers, William; Goicoechea, Jose M.
Journal of publication	Chem. Sci.
Year of publication	2016
a	21.5603 ± 0.0002 Å
b	26.1169 ± 0.0002 Å
c	22.7679 ± 0.0002 Å
α	90°
β	111.375 ± 0.001°
γ	90°
Cell volume	11938.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184564 (current)	2016-07-21	cif/ Adding structures of 1543704, 1543705, 1543706, 1543707, 1543708, 1543709, 1543710 via cif-deposit CGI script.	1543709.cif