Crystallography Open Database

Information card for entry 1570441

Preview

Coordinates	1570441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethyl ether
Formula	C4 H10 O
Calculated formula	C4 H10 O
Title of publication	Conformation-aggregation interplay in the simplest aliphatic ethers probed under high pressure.
Authors of publication	Sacharczuk, Natalia; Olejniczak, Anna; Bujak, Maciej; Dziubek, Kamil Filip; Katrusiak, Andrzej; Podsiadło, Marcin
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	Pt 1
Pages of publication	57 - 61
a	6.7759 ± 0.0003 Å
b	8.0552 ± 0.0014 Å
c	7.6873 ± 0.0002 Å
α	90°
β	93.713 ± 0.003°
γ	90°
Cell volume	418.7 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	2450000 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289697 (current)	2024-02-05	cif/ Updating files of 1570433, 1570434, 1570435, 1570436, 1570437, 1570438, 1570439, 1570440, 1570441, 1570442, 1570443, 1570444, 1570445, 1570446, 1570447, 1570448, 1570449, 1570450, 1570451, 1570452 Original log message: Adding full bibliography for 1570433--1570452.cif.	1570441.cif
287875	2023-11-30	cif/ Adding structures of 1570433, 1570434, 1570435, 1570436, 1570437, 1570438, 1570439, 1570440, 1570441, 1570442, 1570443, 1570444, 1570445, 1570446, 1570447, 1570448, 1570449, 1570450, 1570451, 1570452 via cif-deposit CGI script.	1570441.cif