Information card for entry 2202317

Structure parameters

• Chemical name: N,N',N'',N'''-3-isopropylidenetetracyclo[3.2.0.0^2,7^.0^4,5^]heptane- 1,5,6,7-tetracarboxamide
• Formula: C26 H40 N4 O4
• Calculated formula: C26 H40 N4 O4
• SMILES: O=C(NC(C)C)C12C3\C(=C(C)/C)C4C1(C4(C23C(=O)NC(C)C)C(=O)NC(C)C)C(=O)NC(C)C
• Title of publication: A tetrakis(secondary amide) derivative of quadricyclane: <i>N,N</i>',<i>N</i>'',<i>N</i>'''-tetraisopropyl-3-isopropylidenetetracyclo[3.2.0.0^2,7^.0^4,6^]heptane-1,5,6,7-tetracarboxamide
• Authors of publication: Winkler, Torsten; Herges, Rainer; Jones, Peter G.; Dix, Ina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o997 - o999
• a: 13.3354 ± 0.0018 Å
• b: 12.1987 ± 0.0016 Å
• c: 16.981 ± 0.002 Å
• α: 90°
• β: 104.454 ± 0.004°
• γ: 90°
• Cell volume: 2674.9 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes