Information card for entry 7213176

Structure parameters

• Chemical name: 2,6,9,13-tetraazabicyclo[12.4.0]octadecane-2,6,9,13-tetraium tetrabromide
• Formula: C14 H36 Br4 N4 O
• Calculated formula: C14 H36 Br4 N4 O
• SMILES: [Br-].[Br-].[Br-].[Br-].[NH2+]1[C@H]2CCCC[C@@H]2[NH2+]CCC[NH2+]CC[NH2+]CCC1.O
• Title of publication: Structural studies of two protonated forms of a C2 symmetrical optically active cyclam derivative
• Authors of publication: Alfonso, Ignacio; Astorga, Covadonga; Rebolledo, Francisca; Gotor, Vicente; García-Granda, Santiago; Tesouro, Ana
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 899
• a: 7.99 ± 0.01 Å
• b: 15.168 ± 0.002 Å
• c: 9.7127 ± 0.0013 Å
• α: 90°
• β: 106.69 ± 0.06°
• γ: 90°
• Cell volume: 1127.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.132
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No