Crystallography Open Database

Information card for entry 7111227

Preview

Coordinates	7111227.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,7-octadyine
Chemical name	1,7-octadiyne
Formula	C8 H10
Calculated formula	C8 H10
SMILES	C#CCCCCC#C
Title of publication	C???H????? interactions in the low-temperature crystal structures of ??,??-unsaturated linear hydrocarbonsElectronic supplementary (ESI) information available: experimental details of crystal growth for 1???4, lattice-energy calculations for 1???4 and the n-alkanes, and definition and determination of the planar packing densities. See http://www.rsc.org/suppdata/cc/b2/b204261d/
Authors of publication	Bond, Andrew D.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	16
Pages of publication	1664
a	7.0594 ± 0.0002 Å
b	5.9531 ± 0.0002 Å
c	16.743 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	703.63 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111227.cif
96366	2014-01-29	cif/ Adding structures of 7111225, 7111226, 7111227, 7111228 via cif-deposit CGI script.	7111227.cif