Information card for entry 2101441

Structure parameters

• Formula: C22 H14 N2 O4
• Calculated formula: C22 H14 N2 O4
• SMILES: O(C(=O)C1=C([C@@H]2c3cccc(c3[C@H]1c1cccc(c21)C#N)C#N)C(=O)OC)C.O(C(=O)C1=C([C@H]2c3cccc(c3[C@@H]1c1cccc(c21)C#N)C#N)C(=O)OC)C
• Title of publication: Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes
• Authors of publication: Jones, R.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 151 - 158
• a: 7.864 ± 0.002 Å
• b: 27.588 ± 0.002 Å
• c: 8.76 ± 0.002 Å
• α: 90°
• β: 101.88 ± 0.02°
• γ: 90°
• Cell volume: 1859.8 ± 0.7 ų
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No