Crystallography Open Database

Information card for entry 1571773

Preview

Coordinates	1571773.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ET(1)*4CH3OH
Chemical name	4-(2,4,6-triphenylpyridinium-1-yl)-phenolate tetramethanol solvate
Formula	C33 H37 N O5
Calculated formula	C33 H37 N O5
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	10.4704 ± 0.0011 Å
b	19.8 ± 0.03 Å
c	13.3135 ± 0.0015 Å
α	90°
β	95.819 ± 0.009°
γ	90°
Cell volume	2746 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	570000 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1681
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2956
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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