Crystallography Open Database

Information card for entry 2240741

Preview

Structure parameters

Common name	pentane-1,5-diol
Chemical name	1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
Formula	C26 H30 O2
Calculated formula	C26 H30 O2
SMILES	O[C@@H](CC(C[C@@H](O)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
Authors of publication	Thiruvalluvar, A.; Chithiravel, R.; Muthusubramanian, S.; Butcher, R. J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o122 - o123
a	14.6205 ± 0.0005 Å
b	14.6205 ± 0.0005 Å
c	20.2672 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	3751.9 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240741.cif 2240741.hkl
136903	2015-05-18	cif/ hkl/ Adding structures of 2240741 via cif-deposit CGI script.	2240741.cif 2240741.hkl