Information card for entry 2020590

Structure parameters

• Common name: Benzene-1,4-dicarbaldehyde‒1,4-diethynylbenzene (1/1)
• Chemical name: Benzene-1,4-dicarbaldehyde‒1,4-diethynylbenzene (1/1)
• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: C#Cc1ccc(C#C)cc1.c1c(C=O)ccc(c1)C=O
• Title of publication: Cocrystals of 1,4-diethynylbenzene with 1,3-diacetylbenzene and benzene-1,4-dicarbaldehyde exhibiting strong nonconventional alkyne‒carbonyl C—H···O hydrogen bonds between the components
• Authors of publication: Bosch, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 748 - 752
• a: 7.6207 ± 0.0011 Å
• b: 8.5205 ± 0.0013 Å
• c: 10.3361 ± 0.0015 Å
• α: 90°
• β: 91.762 ± 0.003°
• γ: 90°
• Cell volume: 670.83 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes