Information card for entry 4029714

Structure parameters

• Formula: C26 H26 Fe N6
• Calculated formula: C26 H26 Fe N6
• Title of publication: A ferrocene redox-active triazolium macrocycle that binds and senses chloride.
• Authors of publication: White, Nicholas G.; Beer, Paul D.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 246 - 252
• a: 11.7117 ± 0.0002 Å
• b: 11.9571 ± 0.0002 Å
• c: 32.2561 ± 0.0006 Å
• α: 90°
• β: 92.6441 ± 0.0014°
• γ: 90°
• Cell volume: 4512.27 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0673
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.1525
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0444
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No