Information card for entry 7111227

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 ų
• 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 Fobs: No