Crystallography Open Database

Information card for entry 1520409

1520408 << 1520409 >> 1520410

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Coordinates	1520409.cif

Structure parameters

Formula	C11 H24 O2
Calculated formula	C11 H24 O2
SMILES	C(CO)(CO)(CCCC)CCCC
Title of publication	2,2-dibutyl-1,3-propanediol
Authors of publication	Addy, D.; Callear, Samantha K.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	643
a	9.441 ± 0.0003 Å
b	10.7119 ± 0.0003 Å
c	13.1912 ± 0.0004 Å
α	73.838 ± 0.002°
β	86.183 ± 0.002°
γ	70.395 ± 0.002°
Cell volume	1206.51 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1520409.cif
138903	2015-06-08	cif/ Adding structures of 1520409 via cif-deposit CGI script.	1520409.cif