Information card for entry 7234292

Structure parameters

• Formula: C47 H38 N3 O0.5
• Calculated formula: C47 H38 N3 O0.5
• SMILES: c1(cc(cc(c1)c1ccc(cc1)/N=C/c1ccccc1)c1ccc(cc1)/N=C/c1ccccc1)c1ccc(cc1)/N=C/c1ccccc1.CCOCC
• Title of publication: [3+3] Imine and beta-ketoenamine tethered fluorescent covalent-organic frameworks for CO2 uptake and nitroaromatic sensing
• Authors of publication: D. Kaleeswaran; Pratap Vishnoi; Ramaswamy Murugavel
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7159 - 7171
• a: 7.341 ± 0.004 Å
• b: 30.358 ± 0.014 Å
• c: 16.214 ± 0.009 Å
• α: 90°
• β: 97.409 ± 0.011°
• γ: 90°
• Cell volume: 3583 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No