Information card for entry 1504611

Structure parameters

• Formula: C17 H40 Br5 N4 O4
• Calculated formula: C17 H40 Br5 N4 O4
• SMILES: [NH2+]1[C@H](C[NH+](CC1)c1ccc([NH+]2[C@H](C[NH2+]CC2)C)cc1C)C.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].O.O
• Title of publication: Synthesis and structure of 1,4-dipiperazino benzenes: chiral terphenyl-type peptide helix mimetics.
• Authors of publication: Maity, Prantik; König, Burkhard
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1473 - 1476
• a: 14.3614 ± 0.0004 Å
• b: 6.9622 ± 0.0002 Å
• c: 14.6044 ± 0.0004 Å
• α: 90°
• β: 108.42 ± 0.003°
• γ: 90°
• Cell volume: 1385.43 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0421
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No