Crystallography Open Database

Information card for entry 7111225

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Coordinates	7111225.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,7-octadiene
Chemical name	1,7-octadiene
Formula	C8 H14
Calculated formula	C8 H14
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	9.321 ± 0.0016 Å
b	4.914 ± 0.0005 Å
c	8.7545 ± 0.0015 Å
α	90°
β	99.51 ± 0.006°
γ	90°
Cell volume	395.47 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
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	0.0526
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	7111225.cif
96366	2014-01-29	cif/ Adding structures of 7111225, 7111226, 7111227, 7111228 via cif-deposit CGI script.	7111225.cif