Information card for entry 2004940

Structure parameters

• Chemical name: {(1,4-bis-4'-[2.2.2]Paracyclophanyl-buta-1,3-diyne)bis(silver(I)} Bis-Hexafluoroantimonate Dichloromethane Solvate (1:2)
• Formula: C54 H50 Ag2 Cl4 F12 Sb2
• Calculated formula: C54 H50 Ag2 Cl4 F12 Sb2
• SMILES: [Ag]12345[CH]6C7=CC(=C(CCC8[CH]4=[CH]5C(CCC4=CC=C(CC7)[CH]3=[CH]24)=CC=8)[CH]1=6)C#CC#CC1=C2CCC3[CH]4[Ag]5678[CH](C(=C1)CCC1=CC=C([CH]6=[CH]71)CCC(=CC=3)[CH]=48)=[CH]25.[F-][Sb](F)(F)(F)(F)F.ClCCl.[F-][Sb](F)(F)(F)(F)F.ClCCl
• 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: 13.662 ± 0.005 Å
• b: 11.267 ± 0.005 Å
• c: 18.225 ± 0.007 Å
• α: 90°
• β: 105.83 ± 0.03°
• γ: 90°
• Cell volume: 2699 ± 1.9 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections: 0.1824
• Weighted residual factors for significantly intense reflections: 0.1466
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No