Information card for entry 2004939

Structure parameters

• Chemical name: 1,4-bis-4'-[2.2.2]Paracyclophanyl-buta-1,3-diyne
• Formula: C52 H46
• Calculated formula: C52 H46
• SMILES: C(#Cc1cc2ccc1CCc1ccc(cc1)CCc1ccc(CC2)cc1)C#Cc1cc2ccc1CCc1ccc(cc1)CCc1ccc(CC2)cc1
• Title of publication: 1,4-Bis(4'-[2.2.2]paracyclophanyl)buta-1,3-diyne and its Bis[silver(I) hexafluoroantimonate] Complex
• Authors of publication: Jones, P. G.; Heirtzler, F.; Hopf, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1384 - 1388
• a: 26.319 ± 0.007 Å
• b: 16.313 ± 0.004 Å
• c: 17.842 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7660 ± 3 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 2
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.0902
• Goodness-of-fit parameter for all reflections: 0.989
• Goodness-of-fit parameter for significantly intense reflections: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No