Crystallography Open Database

Information card for entry 4112114

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Structure parameters

Formula	C19 H45 N10 P
Calculated formula	C19 H45 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
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	11.222 ± 0.002 Å
b	11.981 ± 0.002 Å
c	19.807 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2663.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4112114.cif
178892	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.	4112114.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112114.cif
63735	2012-08-06	cif/ Adding structures of 4112114 via cif-deposit CGI script.	4112114.cif