Information card for entry 4508907

Structure parameters

• Common name: 1:2 Co-crystal of 4,4'-biphenol and caprolactam
• Chemical name: 1:2 Co-crystal of 4,4'-biphenol and caprolactam
• Formula: C24 H32 N2 O4
• Calculated formula: C24 H32 N2 O4
• SMILES: c1(ccc(cc1)c1ccc(cc1)O)O.O=C1CCCCCN1.C1(=O)CCCCCN1
• 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: 6.6784 ± 0.0009 Å
• b: 15.13 ± 0.002 Å
• c: 22.084 ± 0.003 Å
• α: 90°
• β: 92.2 ± 0.002°
• γ: 90°
• Cell volume: 2229.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No