Crystallography Open Database

Information card for entry 4026866

Preview

Coordinates	4026866.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetra(n-butyl)phosphonium bis(1,1,2,2-tetramethyl-1,2-diolato)borate
Formula	C28 H60 B O4 P
Calculated formula	C28 H60 B O4 P
Title of publication	Spectroscopic and Structural Characterization of the CyNHC Adduct of B2pin2 in Solution and in the Solid State
Authors of publication	Christian Kleeberg; Andrew G. Crawford; Andrei S. Batsanov; Paul Hodgkinson; David C. Apperley; Man Sing Cheung; Zhenyang Lin; Todd B. Marder
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	785 - 789
a	16.6584 ± 0.0004 Å
b	10.492 ± 0.0002 Å
c	19.4579 ± 0.0004 Å
α	90°
β	112.753 ± 0.001°
γ	90°
Cell volume	3136.2 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026866.cif
80920	2013-04-11	cif/ Adding structures of 4026866 via cif-deposit CGI script.	4026866.cif