Information card for entry 2103845

Structure parameters

• Chemical name: (1R,3S)-Camphoric acid‒1,2-bis(4-pyridyl)ethane (1/1)
• Formula: C22 H28 N2 O4
• Calculated formula: C22 H27.9938 N2 O4
• SMILES: n1ccc(cc1)CCc1ccncc1.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O
• Title of publication: (1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 118 - 131
• a: 8.5318 ± 0.0002 Å
• b: 10.3775 ± 0.0002 Å
• c: 23.3884 ± 0.0005 Å
• α: 99.819 ± 0.0008°
• β: 95.478 ± 0.0008°
• γ: 90.787 ± 0.0009°
• Cell volume: 2030.18 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes