Crystallography Open Database

Information card for entry 1509133

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Structure parameters

Chemical name	1,4,7- tri-iso-propyloxatriquinanium Hexafluorophosphate
Formula	C18 H33 F6 O P
Calculated formula	C18 H33 F6 O P
SMILES	[P](F)(F)(F)(F)(F)[F-].[O+]12C3(CCC1(CCC2(CC3)C(C)C)C(C)C)C(C)C
Title of publication	Extreme oxatriquinanes and a record C-O bond length.
Authors of publication	Gunbas, Gorkem; Hafezi, Nema; Sheppard, William L; Olmstead, Marilyn M; Stoyanova, Irini V; Tham, Fook S; Meyer, Matthew P; Mascal, Mark
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	12
Pages of publication	1018 - 1023
a	10.2958 ± 0.0019 Å
b	10.2958 ± 0.0019 Å
c	32.34 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	2968.9 ± 1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1509133.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1509133.cif
80939	2013-04-11	cif/ Adding structures of 1509133 via cif-deposit CGI script.	1509133.cif