Information card for entry 1519830

Structure parameters

• Formula: C27 H29 N O4
• Calculated formula: C27 H29 N O4
• SMILES: O(C(=O)c1nc(ccc1)C(=O)OCc1c(cc(cc1C)C)C)Cc1c(cc(cc1C)C)C
• Title of publication: Bis(2,4,6trimethybenzyl)pyridine-2,6-dicarboxylate
• Authors of publication: Cheesewright, J.E.; Grossel, M.G.; Grossel, M.C.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 313
• a: 21.5033 ± 0.0015 Å
• b: 6.2034 ± 0.0004 Å
• c: 19.1972 ± 0.0013 Å
• α: 90°
• β: 114.465 ± 0.007°
• γ: 90°
• Cell volume: 2330.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.3106
• Weighted residual factors for all reflections included in the refinement: 0.3358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No