Crystallography Open Database

Information card for entry 2108756

Preview

Coordinates	2108756.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium tert-amyloxide tert-amylol solvate
Chemical name	sodium 2-methyl-2-butoxide 2-methyl-2-butanol solvate
Formula	C10 H23 Na O2
Calculated formula	C10 H23 Na O2
Title of publication	Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates
Authors of publication	Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	1
a	10.126 ± 0.0008 Å
b	6.0299 ± 0.0005 Å
c	20.6944 ± 0.0018 Å
α	90°
β	104.16°
γ	90°
Cell volume	1225.18 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0911
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261216 (current)	2021-01-26	cif/ hkl/ Adding structures of 2108749, 2108750, 2108751, 2108752, 2108753, 2108754, 2108755, 2108756 via cif-deposit CGI script.	2108756.cif