Information card for entry 7200415

Structure parameters

• Common name: ssh0471
• Formula: C96 H112 Br4 Cu2 N24 O8
• Calculated formula: C96 H112 Br4 Cu2 N24 O8
• SMILES: [Br]([Cu]12([O]=C(Nc3[n]1cccc3)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1ncccc1)(C)C)[O]=C(Nc1[n]2cccc1)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1ncccc1)(C)C)[Cu]12([O]=C(Nc3[n]1cccc3)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1ncccc1)(C)C)[O]=C(Nc1[n]2cccc1)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1ncccc1)(C)C.[Br-].[Br-].[Br-]
• Title of publication: Structural similarity of hydrogen-bonded and metal-coordinated abiotic base pairs allows oligonucleotide-like mutual stacking,
• Authors of publication: Piepenbrock, Marc-Oliver M.; Anderson, Kirsty M.; Sansam, Benedict C. R.; Clarke, Nigel; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 118
• a: 17.342 ± 0.006 Å
• b: 17.226 ± 0.018 Å
• c: 17.589 ± 0.017 Å
• α: 90°
• β: 103.71 ± 0.06°
• γ: 90°
• Cell volume: 5105 ± 8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.27
• Weighted residual factors for all reflections included in the refinement: 0.2887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.6941 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No