Crystallography Open Database

Information card for entry 7112249

Preview

Coordinates	7112249.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Pyr)3P=N-P(Pyr)2Br2 (1)
Chemical name	[tris(pyrrolidinyl)phosphazenyl]bis(pyrrolidinyl)bromophosphonium bromide
Formula	C10 H30 Br2 N6 P2
Calculated formula	C10 H30 Br2 N6 P2
SMILES	BrP(=N[P+](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C.[Br-]
Title of publication	Two C2-symmetric chelating P2-bisphosphazene superbases connected via a binaphthyl backbone - synthesis, structural features and preparation of a cationic alkyl aluminum complex
Authors of publication	Julius F. Kogel; Nis-Julian Kneusels; Jorg Sundermeyer
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4319
a	8.1153 ± 0.0005 Å
b	9.5111 ± 0.0006 Å
c	13.1754 ± 0.0009 Å
α	108.141 ± 0.005°
β	92.459 ± 0.005°
γ	94.663 ± 0.005°
Cell volume	960.7 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112249.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112249.cif
108973	2014-04-07	cif/ Adding structures of 7112247, 7112248, 7112249 via cif-deposit CGI script.	7112249.cif