Information card for entry 2016453

Structure parameters

• Chemical name: 1,4-Diethynyl-2,5-bis(heptyloxy)benzene
• Formula: C24 H34 O2
• Calculated formula: C24 H34 O2
• SMILES: CCCCCCCOc1cc(C#C)c(cc1C#C)OCCCCCCC
• Title of publication: Three 2,5-dialkoxy-1,4-diethynylbenzene derivatives
• Authors of publication: Figueira, João; Rodrigues, João; Russo, Luca; Rissanen, Kari
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o33 - o36
• a: 6.7246 ± 0.0002 Å
• b: 16.7456 ± 0.0005 Å
• c: 9.8026 ± 0.0003 Å
• α: 90°
• β: 97.32 ± 0.002°
• γ: 90°
• Cell volume: 1094.85 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes