Information card for entry 4026900

Structure parameters

• Formula: C66 H98 Cl6 N8 O4
• Calculated formula: C66 H98 Cl6 N8 O4
• 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: 12.5909 ± 0.0005 Å
• b: 16.0545 ± 0.0006 Å
• c: 16.6187 ± 0.0006 Å
• α: 81.534 ± 0.003°
• β: 74.721 ± 0.003°
• γ: 80.6 ± 0.003°
• Cell volume: 3177.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No