Information card for entry 1557918

Structure parameters

• Common name: 1,4,7,10-Tetraazabicyclo[5.5.3]pentadecane Dibromide Perchlorate
• Formula: C11 H27 Br2 Cl N4 O4
• Calculated formula: C11 Br2 Cl N4 O4
• SMILES: C1CN2CC[NH2+]CC[NH+](CC[NH2+]1)CCC2.Cl(=O)(=O)(=O)[O-].[Br-].[Br-]
• Title of publication: Synthesis and Crystal Structure of a Small Bicyclic Tetraaza Proton Sponge, 1,4,7,10-Tetraazabicyclo[5.5.3]pentadecane Dibromide Perchlorate.
• Authors of publication: Springborg, Johan; Kofod, Pauli; Olsen, Carl Erik; Toftlund, Hans; Sotofte, Inger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 547 - 554
• a: 17.583 ± 0.004 Å
• b: 8.664 ± 0.003 Å
• c: 11.707 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1783.4 ± 0.9 ų
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No