Crystallography Open Database

Information card for entry 1543706

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Structure parameters

Chemical name	[{(IPr)PBr}2Br][BArF]
Formula	C86 H84 B Br3 F24 N4 P2
Calculated formula	C86 H84 B Br3 F24 N4 P2
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	12.8207 ± 0.0001 Å
b	23.5342 ± 0.0003 Å
c	30.8558 ± 0.0004 Å
α	90.475 ± 0.001°
β	99.027 ± 0.001°
γ	105.727 ± 0.001°
Cell volume	8837.79 ± 0.18 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	0.0473
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543706.cif
184564	2016-07-21	cif/ Adding structures of 1543704, 1543705, 1543706, 1543707, 1543708, 1543709, 1543710 via cif-deposit CGI script.	1543706.cif