Information card for entry 2202321

Structure parameters

• Chemical name: 3-isopropylidenetetracyclo[3.2.0.0^2,7^.0^4,5^]heptane- 1,5,6,7-tetracarboxylic acid tetrakis(cyclohexylamide)
• Formula: C38 H56 N4 O4
• Calculated formula: C38 H56 N4 O4
• SMILES: O=C(NC1CCCCC1)C12C3\C(=C(C)/C)C4C1(C4(C23C(=O)NC1CCCCC1)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
• Title of publication: A tetrakis(secondary amide) derivative of quadricyclane: 3-isopropylidenetetracyclo[3.2.0.0^2,7^.0^4,6^]heptane-1,5,6,7-tetracarboxylic acid tetrakis(cyclohexylamide)
• 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: 8
• Pages of publication: o1098 - o1100
• a: 10.1995 ± 0.0014 Å
• b: 11.6467 ± 0.0016 Å
• c: 15.206 ± 0.002 Å
• α: 87.126 ± 0.003°
• β: 77.132 ± 0.003°
• γ: 81.3 ± 0.003°
• Cell volume: 1740.4 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes