Information card for entry 4508908

Structure parameters

• Common name: 1:2 co-crystal of resorcinol and caprolactam
• Chemical name: 1:2 co-crystal of resorcinol and caprolactam
• Formula: C18 H18 N2 O3
• Calculated formula: C18 H28 N2 O4
• Title of publication: Supramolecular Heterocatemers and Their Role in Cocrystal Design
• Authors of publication: Bis, Joanna A.; McLaughlin, Olga L.; Vishweshwar, Peddy; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2648
• a: 6.5876 ± 0.0013 Å
• b: 9.3924 ± 0.0019 Å
• c: 16.172 ± 0.003 Å
• α: 76.124 ± 0.004°
• β: 79.358 ± 0.004°
• γ: 78.071 ± 0.004°
• Cell volume: 940.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0871
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No