Information card for entry 7050761

Structure parameters

• Formula: C17.5 H16 N2 O2.5
• Calculated formula: C17.5 H16 N2 O2.5
• SMILES: O/N=C1/c2c(cccc2)[C@H]2/C(=N\O)c3c([C@@H]1C2)cccc3.O/N=C1/c2c(cccc2)[C@@H]2/C(=N\O)c3c([C@H]1C2)cccc3.OC
• 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: 10.282 ± 0.004 Å
• b: 15.615 ± 0.006 Å
• c: 9.472 ± 0.004 Å
• α: 98.29 ± 0.006°
• β: 104.372 ± 0.006°
• γ: 84.571 ± 0.006°
• Cell volume: 1455 ± 1 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 293 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No