Crystallography Open Database

Information card for entry 1571775

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Coordinates	1571775.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	24.062 ± 0.009 Å
b	24.062 ± 0.009 Å
c	31.259 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	15674 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	240000 kPa
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	0.3773
Residual factor for significantly intense reflections	0.121
Weighted residual factors for significantly intense reflections	0.3073
Weighted residual factors for all reflections included in the refinement	0.4585
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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