Information card for entry 7050762

Structure parameters

• Formula: C29 H18 N2 O6
• Calculated formula: C29 H18 N2 O6
• SMILES: O=C1c2c(ccc(c2)c2cc(N(=O)=O)ccc2)[C@@H]2C(=O)c3c([C@H]1C2)ccc(c3)c1cc(N(=O)=O)ccc1
• Title of publication: Carbocyclic molecular clefts incorporating hydrogen bonding features
• Authors of publication: Field, Jeremy D.; Turner, Peter; Harding, Margaret M.; Hatzikominos, Theano; Kim, Linda
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 720
• a: 7.434 ± 0.002 Å
• b: 9.856 ± 0.0014 Å
• c: 29.368 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2151.8 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.56356 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No