Information card for entry 2202324

Structure parameters

• Chemical name: 3-Isopropylidene-tetracyclo[3.2.0.0^2,7^.0^4,6^]heptan-1,5,6,7- tetracarboxylic acid tetrakis(diethylamide)
• Formula: C30 H48 N4 O4
• Calculated formula: C30 H48 N4 O4
• SMILES: CCN(C(=O)[C@]12C3[C@@]1(C(=O)N(CC)CC)[C@@]1([C@@]2(C(=O)N(CC)CC)C1C3=C(C)C)C(=O)N(CC)CC)CC
• Title of publication: A tetrakis(tertiary amide) derivative of quadricyclane: 3-isopropylidene-tetracyclo[3.2.0.0^2,7^.0^4,6^]heptan-1,5,6,7-tetracarboxylic acid tetrakis(diethylamide)
• 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: o1103 - o1105
• a: 10.8375 ± 0.0008 Å
• b: 11.6922 ± 0.0008 Å
• c: 13.7337 ± 0.001 Å
• α: 109.065 ± 0.003°
• β: 101.073 ± 0.003°
• γ: 106.8 ± 0.003°
• Cell volume: 1493.6 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes