Crystallography Open Database

Information card for entry 1549219

Preview

Coordinates	1549219.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	all-cis 1,2,3,4,5,6-hexafluorocyclohexane tetraphenylphosphonium chloride adduct
Formula	C30 H28 Cl F6 O P
Calculated formula	C30 H28 Cl F6 O P
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].FC1C(F)C(F)C(F)C(F)C1F.O
Title of publication	Evidence for anion-binding of all-cis hexafluorocyclohexane in solution and solid state.
Authors of publication	Shyshov, Oleksandr; Siewerth, Kevin Andre; von Delius, Max
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	34
Pages of publication	4353 - 4355
a	7.1352 ± 0.0003 Å
b	13.528 ± 0.0007 Å
c	14.6245 ± 0.0008 Å
α	70.019 ± 0.005°
β	86.507 ± 0.004°
γ	89.808 ± 0.004°
Cell volume	1323.96 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
228586 (current)	2019-11-17	cif/ Updating files of 1549219 Original log message: Adding full bibliography for 1549219.cif.	1549219.cif
207247	2018-04-06	cif/ Adding structures of 1549219 via cif-deposit CGI script.	1549219.cif