Crystallography Open Database

Information card for entry 4110680

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Structure parameters

Common name	ethylbis(2-furyl)phenylphosphonium iodide
Formula	C16 H16 I O2 P
Calculated formula	C16 H16 I O2 P
SMILES	c1(ccco1)[P+](c1ccco1)(c1ccccc1)CC.[I-]
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	14.283 ± 0.002 Å
b	11.5693 ± 0.0017 Å
c	20.138 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3327.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	4110680.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.	4110680.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110680.cif
107926	2014-03-23	cif/4 Fixing wrong formulae/Z values	4110680.cif
59497	2012-06-12	cif/ Adding structures of 4110680 via cif-deposit CGI script.	4110680.cif