Information card for entry 4114998

Structure parameters

• Formula: C21 H27 Cl N2 O6
• Calculated formula: C21 H27 Cl N2 O6
• SMILES: Cl(=O)(=O)(=O)[O-].O=C(c1c(c[n+](Cc2ccccc2)cc1)C(=O)N(C(C)C)C(C)C)C
• Title of publication: Significant Enhancement of Electron Transfer Reduction of NAD+ Analogues by Complexation with Scandium Ion and the Detection of the Radical Intermediate-Scandium Ion Complex
• Authors of publication: Shunichi Fukuzumi; Osamu Inada; Naoya Satoh; Tomoyoshi Suenobu; Hiroshi Imahori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9181 - 9188
• a: 14.8422 ± 0.0005 Å
• b: 12.5791 ± 0.0005 Å
• c: 24.829 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4635.6 ± 0.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.313
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No