Information card for entry 4308531

Structure parameters

• Formula: C28 H22 V2
• Calculated formula: C28 H22 V2
• SMILES: [V]123456789%10([cH]%11[cH]1[cH]2[cH]3[c]4%11C#CC#C[c]12[cH]3[V]4%11%12%13%14%15%16%171([cH]3[cH]4[cH]2%11)[cH]1[cH]%12[cH]%13[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]5[cH]6[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Di([5]trovacenyl)ethyne, Di([5]trovacenyl)butadiyne, and Di-1,4-([5]trovacenylethynyl)benzene: Electrocommunication and Magnetocommunication Mediated by C\τbC, C\τbCC\τbC and C\τbCC6H4C\τbC Spacers
• Authors of publication: Christoph Elschenbroich; Jörn Plackmeyer; Mathias Nowotny; Klaus Harms; Jürgen Pebler; Olaf Burghaus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 955 - 963
• a: 11.1333 ± 0.0009 Å
• b: 12.3627 ± 0.0009 Å
• c: 15.2079 ± 0.001 Å
• α: 90°
• β: 91.26 ± 0.009°
• γ: 90°
• Cell volume: 2092.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No