Information card for entry 4500730

Structure parameters

• Chemical name: ((RS)-mandelic acid).(acridine)
• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: c1(ccccc1)C(C(=O)O)O.c12ccccc1cc1ccccc1n2
• Title of publication: An Investigation of the Hydrogen-Bond Preferences and Co-crystallization Behavior of Three Didonor Compounds.
• Authors of publication: Lemmerer, Andreas; Adsmond, Daniel A.; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 2011
• a: 10.32 ± 0.003 Å
• b: 21.133 ± 0.007 Å
• c: 7.825 ± 0.003 Å
• α: 90°
• β: 102.105 ± 0.006°
• γ: 90°
• Cell volume: 1668.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No