Information card for entry 7124944

Structure parameters

• Formula: C56 H82 N4 Na4 O6
• Calculated formula: C56 H82 N4 Na4 O6
• SMILES: [Na]12([O]3CCCC3)[N]34(=C5C=CC=C[C@@H]6C5=[N](C(C)C)([Na]3([O]3CCCC3)[O]3CCCC3)[Na]4([O]3CCCC3)[N]23(=C2C=CC=C[C@@H]6C2=[N]1(C(C)C)[Na]3([O]1CCCC1)[O]1CCCC1)c1ccccc1)c1ccccc1.[Na]12([O]3CCCC3)[N]34(=C5C=CC=C[C@H]6C5=[N](C(C)C)([Na]3([O]3CCCC3)[O]3CCCC3)[Na]4([O]3CCCC3)[N]23(=C2C=CC=C[C@H]6C2=[N]1(C(C)C)[Na]3([O]1CCCC1)[O]1CCCC1)c1ccccc1)c1ccccc1
• Title of publication: Aminotroponiminates as tunable, redox-active ligands: reversible single electron transfer and reductive dimerisation.
• Authors of publication: Lichtenberg, C.; Krummenacher, I.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 65
• Pages of publication: 10044 - 10047
• a: 18.372 ± 0.006 Å
• b: 10.659 ± 0.002 Å
• c: 28.255 ± 0.005 Å
• α: 90°
• β: 100.193 ± 0.01°
• γ: 90°
• Cell volume: 5446 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No