Information card for entry 1517851

Structure parameters

• Formula: C23 H17 N O6
• Calculated formula: C23 H17 N O6
• SMILES: OC(=C\C(=O)c1c(O)cccc1)/c1nc(ccc1)C(=C\C(=O)c1c(O)cccc1)\O
• Title of publication: New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32−species
• Authors of publication: Velasco, V.; Aguilà, D.; Barrios, L. A.; Borilovic, I.; Roubeau, O.; Ribas-Ariño, J.; Fumanal, M.; Teat, S. J.; Aromí, G.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 123
• a: 21.073 ± 0.006 Å
• b: 7.448 ± 0.002 Å
• c: 23.393 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3671.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No