Crystallography Open Database

Information card for entry 2311880

Preview

Coordinates	2311880.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3-Ferrocenylprop-2-en-1-yl)triphenylphosphonium iodide
Formula	C31 H28 Fe I P
Calculated formula	C31 H28 Fe I P
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
Title of publication	Selective synthesis of (3-ferrocenylprop-2-en-1-yl)triphenylphosphonium iodide: crystal structure determination of two polymorphs.
Authors of publication	Bouchene, Rafika; Daran, Jean Claude; Merazig, Hocine; Manoury, Eric; Bouacida, Sofiane
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	376 - 381
a	10.6203 ± 0.0012 Å
b	11.8441 ± 0.0013 Å
c	12.3126 ± 0.0013 Å
α	99.255 ± 0.006°
β	100.973 ± 0.005°
γ	111.584 ± 0.005°
Cell volume	1367.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0438
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
246150 (current)	2019-12-26	cif/ Adding structures of 2311880, 2311881 via cif-deposit CGI script.	2311880.cif