Information card for entry 4501267

Structure parameters

• Chemical name: 1,3-adamantanedicarboxylic acid 1,3-di(pyridin-4-yl)propane complex
• Formula: C25 H30 N2 O4
• Calculated formula: C25 H30 N2 O4
• SMILES: OC(=O)C12CC3(CC(C2)CC(C1)C3)C(=O)O.c1cc(CCCc2ccncc2)ccn1
• 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: 7.31 ± 0.002 Å
• b: 11.83 ± 0.003 Å
• c: 13.276 ± 0.004 Å
• α: 83.311 ± 0.004°
• β: 77.624 ± 0.004°
• γ: 76.431 ± 0.004°
• Cell volume: 1087.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No