Crystallography Open Database

Information card for entry 1571776

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Coordinates	1571776.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ET(1)4C2H5OHH2O
Chemical name	4-(2,4,6-triphenylpyridinium-1-yl)-phenolate ethanol solvate
Formula	C37 H45 N O6
Calculated formula	C37 H45 N O5.99997
Title of publication	Structural insight into piezo-solvatochromism of Reichardt's dye.
Authors of publication	Sobczak, Szymon; Katrusiak, Andrzej
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	4
a	23.645 ± 0.008 Å
b	23.645 ± 0.008 Å
c	30.91 ± 0.02 Å
α	90°
β	90°
γ	120°
Cell volume	14966 ± 12 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.3771
Residual factor for significantly intense reflections	0.1248
Weighted residual factors for significantly intense reflections	0.2723
Weighted residual factors for all reflections included in the refinement	0.4036
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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