Information card for entry 4026899

Structure parameters

• Formula: C42.25 H63.5 Cl N4 O0.75
• Calculated formula: C42.25 H63.5 Cl N4 O0.75
• Title of publication: Substituted Diazatetracyclo[4.4.0.13,10.15,8]dodecanes as Stable Caged Proton Sponges
• Authors of publication: Juraj Galeta; Milan Potáček
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1010 - 1017
• a: 17.9478 ± 0.0003 Å
• b: 20.838 ± 0.0004 Å
• c: 10.6397 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3979.21 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No