Crystallography Open Database

Information card for entry 1571772

Preview

Coordinates	1571772.cif
Original IUCr paper	HTML

Structure parameters

Common name	ET(1)*6H2O
Chemical name	4-(2,4,6-triphenylpyridinium-1-yl)-phenolate hexahydrate
Formula	C29 H21 N O7
Calculated formula	C29 H21 N O7
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	15.311 ± 0.004 Å
b	23.948 ± 0.006 Å
c	7.27 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	2666 ± 7 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.2641
Residual factor for significantly intense reflections	0.1369
Weighted residual factors for significantly intense reflections	0.3215
Weighted residual factors for all reflections included in the refinement	0.3781
Goodness-of-fit parameter for all reflections included in the refinement	1.276
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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