Information card for entry 1557920

Structure parameters

• Common name: 3,9,12-Triaza-6-azoniaspiro[5,8]tetradecane Chloride Trihydrochloride Dihydrate
• Formula: C10 H30 Cl4 N4 O2
• Calculated formula: C10 Cl4 N4 O2
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[N+]12(CC[NH2+]CC[NH2+]CC1)CC[NH2+]CC2.O.O
• Title of publication: Synthesis and Crystal Structure of a Spiro Amine: 3,9,12-Triaza-6-azoniaspiro[5,8]tetradecane Chloride Trihydrochloride Dihydrate
• Authors of publication: Springborg, Johan; Kofod, Pauli; Olsen, Carl Erik; Sotofte, Inger
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 564 - 570
• a: 18.922 ± 0.004 Å
• b: 21.706 ± 0.004 Å
• c: 8.512 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3496.1 ± 1.9 ų
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No