Crystallography Open Database

Information card for entry 8103155

Preview

Coordinates	8103155.cif
External links	PubChem

Structure parameters

Formula	C18 H22 O2
Calculated formula	C18 H22 O2
Title of publication	Crystal structure of 1,4-dibutoxy-2,5-diethynylbenzene, C18H22O2
Authors of publication	Shu-Hua He; Shi-Xu Yi; Jian Men
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	371
a	7.4576 ± 0.0005 Å
b	17.5319 ± 0.0007 Å
c	6.4822 ± 0.0004 Å
α	90°
β	109.011 ± 0.006°
γ	90°
Cell volume	801.29 ± 0.08 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0586
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103155.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103155.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103155.cif
29139	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103155 via cif-deposit CGI script.	8103155.cif