Information card for entry 4114778

Structure parameters

• Formula: C15 H32 Br4 N4 O Zn
• Calculated formula: C15 H32 Br4 N4 O Zn
• SMILES: [Zn](Br)(Br)([Br-])[Br-].O.N12CCC=[N+]3CCN(CC[NH+](CCC1)CC3)CCC2
• Title of publication: Synthesis, Crystal Structure, and H/D Exchange of the Inside Protonated Form of the Cage Imine 4,8,12-Triaza-1-azoniatricyclo[6.6.3.24,12]nonadec-1(15)-ene. A Model for Proton Transfer through an Aliphatic Membrane
• Authors of publication: Johan Springborg; Bente Nielsen; Carl Erik Olsen; Inger Søtofte
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5084 - 5090
• a: 8.914 ± 0.002 Å
• b: 10.946 ± 0.002 Å
• c: 11.207 ± 0.002 Å
• α: 86.88 ± 0.03°
• β: 88.04 ± 0.03°
• γ: 85.24 ± 0.03°
• Cell volume: 1087.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.1108
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No