Information card for entry 4308530

Structure parameters

• Formula: C26 H22 V2
• Calculated formula: C26 H22 V2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[V]16789%102345[cH]2[cH]1[cH]6[cH]9[cH]%10[cH]7[cH]82)C#C[c]12[cH]3[cH]4[cH]5[cH]1[V]16789%102345[cH]2[cH]1[cH]6[cH]7[cH]8[cH]9[cH]%102
• 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: 23.1727 ± 0.0019 Å
• b: 7.9042 ± 0.0004 Å
• c: 10.9095 ± 0.0009 Å
• α: 90°
• β: 103.049 ± 0.01°
• γ: 90°
• Cell volume: 1946.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No