Information card for entry 2009664

Structure parameters

• Chemical name: trans-transoid-trans-transoid-trans- tetracyclo[16.4.0.0^2,9^.0^10,17^]docosa-5,13-diene
• Formula: C22 H34
• Calculated formula: C22 H34
• SMILES: C1=CCC[C@@H]2[C@@H](CC1)[C@@H]1CCC=CCC[C@H]1[C@H]1[C@H]2CCCC1.C1=CCC[C@H]2[C@H](CC1)[C@H]1CCC=CCC[C@@H]1[C@@H]1[C@@H]2CCCC1
• Title of publication: <i>trans</i>-<i>transoid</i>-<i>trans</i>-<i>transoid</i>-<i>trans</i>-Tetracyclo[16.4.0.0^2,9^.0^10,17^]docosa-5,13-diene
• Authors of publication: Spek, Anthony L.; Timmermans, Petrus J. J. A.; Mackor, Adri
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 744 - 746
• a: 14.742 ± 0.002 Å
• b: 9.078 ± 0.001 Å
• c: 15.162 ± 0.002 Å
• α: 90°
• β: 118.9 ± 0.01°
• γ: 90°
• Cell volume: 1776.4 ± 0.4 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 2
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 0.79
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No