Crystallography Open Database

Information card for entry 1556311

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Structure parameters

Formula	C18 H18 F12 N2 O2
Calculated formula	C18 H18 F12 N2 O2
SMILES	N12CCN(CC1)CC2.c1(cc(ccc1)C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
Title of publication	Self-assembly between 1,4-diazabicyclo[2.2.2]octane and bis(hexafluoroalcohols): solid/liquid phase switching for catalyst recycling
Authors of publication	Legros, Julien; Bonnet-Delpon, Danièle; Crousse, Benoit; Slawin, Alexandra M. Z.
Journal of publication	Catalysis Science & Technology
Year of publication	2012
Journal volume	2
Journal issue	5
Pages of publication	934
a	8.301 ± 0.003 Å
b	10.979 ± 0.004 Å
c	11.71 ± 0.003 Å
α	80.225 ± 0.012°
β	85.04 ± 0.03°
γ	89.69 ± 0.02°
Cell volume	1047.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.07
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556311.cif
244207	2019-11-28	cif/ Adding structures of 1556311, 1556312 via cif-deposit CGI script.	1556311.cif