Information card for entry 4501269

Structure parameters

• Chemical name: 1,3-adamantanedicarboxylic acid (E)-2,2'-(ethene-1,2-diyl)dipyridine 1-oxide
• Formula: C24 H26 N2 O6
• Calculated formula: C24 H26 N2 O6
• SMILES: O=C(O)C12CC3CC(CC(C3)(C1)C(=O)O)C2.O=n1ccccc1/C=C/c1n(=O)cccc1
• Title of publication: Co-Crystals of 1,3-Adamantanedicarboxylic Acid with N-Oxide and Aza Compounds
• Authors of publication: Manjare, Yogesh; Pedireddi, V. R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 5079
• a: 23.332 ± 0.007 Å
• b: 13.044 ± 0.004 Å
• c: 13.742 ± 0.004 Å
• α: 90°
• β: 95.881 ± 0.005°
• γ: 90°
• Cell volume: 4160 ± 2 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.0873
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No