Information card for entry 4326876

Structure parameters

• Formula: C12 H18 B N5
• Calculated formula: C12 H18 B N5
• SMILES: [N+]1(CCCC1)(CCC)C.[B-](C#N)(C#N)(C#N)C#N
• Title of publication: Application of Ionic Liquids Containing Tricyanomethanide [C(CN)3]- or Tetracyanoborate [B(CN)4]- Anions in Dye-Sensitized Solar Cells
• Authors of publication: Magdalena Marszalek; Zhaofu Fei; Dun-Ru Zhu; Rosario Scopelliti; Paul J. Dyson; Shaik Mohammed Zakeeruddin; Michael Grätzel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11561 - 11567
• a: 8.573 ± 0.0017 Å
• b: 16.777 ± 0.003 Å
• c: 9.822 ± 0.002 Å
• α: 90°
• β: 94.74 ± 0.03°
• γ: 90°
• Cell volume: 1407.9 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.1225
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No