Information card for entry 7154122

Structure parameters

• Chemical name: bicyclo[3.3.1]nonane-2,6-dione
• Formula: C50 H43 N8 O4
• Calculated formula: C50 H43 N8 O4
• SMILES: n1c2cc3C[C@@H]4c5nc6c(cc5C[C@H](c3nc2cc2c1[C@H]1Cc3c(nc5cc7C[C@@H]8c9nc%10c(cc9C[C@H](c7nc5c3)C8)ncnc%10)[C@@H](C2)C1)C4)cccc6OC.OCC.O.O
• Title of publication: A short designed semi-aromatic organic nanotube - synthesis, chiroptical characterization, and host properties.
• Authors of publication: Wixe, Torbjörn; Christensen, Niels Johan; Lidin, Sven; Fristrup, Peter; Wärnmark, Kenneth
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8930 - 8941
• a: 13.4574 ± 0.0005 Å
• b: 13.4574 ± 0.0005 Å
• c: 23.307 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4220.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.3349
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for significantly intense reflections: 1.71
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No