Crystallography Open Database

Information card for entry 4112115

Preview

Coordinates	4112115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H46 B F4 N10 P
Calculated formula	C19 H46 B F4 N10 P
SMILES	[P+](/N=C(/N(C)C)N(C)C)(/N=C(/N(C)C)N(C)C)(/N=C(N(C)C)/N(C)C)NC(C)(C)C.[B](F)(F)(F)[F-]
Title of publication	Guanidinophosphazenes: Design, Synthesis, and Basicity in THF and in the Gas Phase
Authors of publication	Alexander A. Kolomeitsev; Ilmar A. Koppel; Toomas Rodima; Jan Barten; Enno Lork; Gerd-Volker Röschenthaler; Ivari Kaljurand; Agnes Kütt; Ivar Koppel; Vahur Mäemets; Ivo Leito
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17656 - 17666
a	12.923 ± 0.002 Å
b	28.409 ± 0.003 Å
c	16.285 ± 0.002 Å
α	90°
β	107.71 ± 0.01°
γ	90°
Cell volume	5695.4 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178892 (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 4/11/21.	4112115.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112115.cif
63736	2012-08-06	cif/ Adding structures of 4112115 via cif-deposit CGI script.	4112115.cif