Crystallography Open Database

Information card for entry 2238715

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Structure parameters

Chemical name	1,4-Bis(hexyloxy)benzene
Formula	C18 H30 O2
Calculated formula	C18 H30 O2
SMILES	CCCCCCOc1ccc(cc1)OCCCCCC
Title of publication	1,4-Bis(hexyloxy)benzene
Authors of publication	Cheng, Hua
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1721
a	18.853 ± 0.012 Å
b	7.512 ± 0.005 Å
c	6.364 ± 0.004 Å
α	90°
β	95.674 ± 0.01°
γ	90°
Cell volume	896.9 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1327
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.2384
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238715.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238715.cif
91109	2013-12-09	cif/ Adding structures of 2238715 via cif-deposit CGI script.	2238715.cif