Crystallography Open Database

Information card for entry 4110678

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Structure parameters

Common name	ethyltris(2-furyl)phosphonium iodide
Formula	C14 H14 I O3 P
Calculated formula	C14 H14 I O3 P
SMILES	[I-].[P+](c1occc1)(c1occc1)(c1occc1)CC
Title of publication	Electronic Properties of Furyl Substituents at Phosphorus and Their Influence on 31P NMR Chemical Shifts
Authors of publication	Marco Ackermann; Aurelia Pascariu; Thomas Höcher; Hans-Ullrich Siehl; Stefan Berger
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8434 - 8440
a	10.3806 ± 0.0012 Å
b	14.7084 ± 0.0016 Å
c	11.1375 ± 0.0012 Å
α	90°
β	112.29 ± 0.002°
γ	90°
Cell volume	1573.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110678.cif
178877	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 4/11/06.	4110678.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110678.cif
59495	2012-06-12	cif/ Adding structures of 4110678 via cif-deposit CGI script.	4110678.cif