Crystallography Open Database

Information card for entry 1520406

1520405 << 1520406 >> 1520407

Preview

Coordinates	1520406.cif

Structure parameters

Formula	C7 H16 O2
Calculated formula	C7 H16 O2
SMILES	C(CO)(CO)(CC)CC
Title of publication	2,2-diethyl-1,3-propanediol
Authors of publication	Gillott, D.; Callear, Samantha K.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	642
a	12.1273 ± 0.0003 Å
b	11.4724 ± 0.0004 Å
c	11.5592 ± 0.0004 Å
α	90°
β	90.735 ± 0.002°
γ	90°
Cell volume	1608.09 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
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	0.1426
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520406.cif
138900	2015-06-08	cif/ Adding structures of 1520406 via cif-deposit CGI script.	1520406.cif