Crystallography Open Database

Information card for entry 2243372

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Structure parameters

Chemical name	Dipyridinium 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoate 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)dibenzoic acid
Formula	C22 H15 F6 N O4
Calculated formula	C44 H30 F12 N2 O8
SMILES	FC(F)(F)C(c1ccc(C(=O)O)cc1)(c1ccc(cc1)C(=O)O)C(F)(F)F.FC(F)(F)C(c1ccc(cc1)C(=O)[O-])(c1ccc(C(=O)[O-])cc1)C(F)(F)F.[nH+]1ccccc1.[nH+]1ccccc1
Title of publication	Hydrogen-bonding patterns in 2,2-bis(4-methylphenyl)hexafluoropropane pyridinium and ethylenediammonium salt crystals
Authors of publication	Sugiyama, Haruki
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	5
Pages of publication	742 - 746
a	25.5453 ± 0.0007 Å
b	13.4125 ± 0.0004 Å
c	11.8879 ± 0.0004 Å
α	90°
β	91.644 ± 0.003°
γ	90°
Cell volume	4071.4 ± 0.2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
251177 (current)	2020-04-25	cif/ hkl/ Adding structures of 2243372, 2243373 via cif-deposit CGI script.	2243372.cif 2243372.hkl