Crystallography Open Database

Information card for entry 1570449

Preview

Coordinates	1570449.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dipropyl ether
Formula	C6 H14 O
Calculated formula	C6 H14 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	9.368 ± 0.008 Å
b	4.1229 ± 0.0004 Å
c	15.434 ± 0.004 Å
α	90°
β	100.84 ± 0.06°
γ	90°
Cell volume	585.5 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	2100000 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	0.0723
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1570449.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.	1570449.cif