Information card for entry 7123310

Structure parameters

• Formula: C66 H90 Ca2 N4
• Calculated formula: C66 H90 Ca2 N4
• Title of publication: Reduction of 1,3,5,7-Cyclooctatetraene by a Molecular Calcium Hydride: An Even Electron Polarised Insertion/Deprotonation Mechanism
• Authors of publication: Hill, Michael; Mahon, Mary F.; Wilson, Andrew; Laurent, Maron; Dinoi, Chiara; Richards, Emma
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.7014 ± 0.0004 Å
• b: 10.3339 ± 0.0003 Å
• c: 19.8975 ± 0.0005 Å
• α: 90°
• β: 92.412 ± 0.002°
• γ: 90°
• Cell volume: 3020.21 ± 0.14 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No