Crystallography Open Database

Information card for entry 2022923

2022922 << 2022923 >> 2022924

Preview

Coordinates	2022923.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-{[2,6-Bis(hydroxymethyl)-4-methylphenoxy]methyl}-3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene–<i>n</i>-propanol–water (1/0.777/0.223)
Formula	C40.33 H56.22 N4 O4
Calculated formula	C40.331 H56.216 N4 O4
Title of publication	Synthesis and crystal structures of two solvates of 1-{[2,6-bis-(hy-droxy-meth-yl)-4-methyl-phen-oxy]meth-yl}-3,5-bis-{[(4,6-di-methyl-pyridin-2-yl)amino]meth-yl}-2,4,6-tri-ethyl-benzene.
Authors of publication	Stapf, Manuel; Schmidt, Ute; Seichter, Wilhelm; Mazik, Monika
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 11
Pages of publication	1067 - 1071
a	8.6241 ± 0.0002 Å
b	11.1755 ± 0.0002 Å
c	20.127 ± 0.0004 Å
α	102.268 ± 0.0012°
β	98.8911 ± 0.001°
γ	92.9034 ± 0.001°
Cell volume	1865.73 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288129 (current)	2023-12-07	cif/ Updating files of 2022922, 2022923 Original log message: Adding full bibliography for 2022922--2022923.cif.	2022923.cif
287107	2023-10-25	cif/ hkl/ Adding structures of 2022922, 2022923 via cif-deposit CGI script.	2022923.cif