Information card for entry 7200218

Structure parameters

• Formula: C20 H24 N2 O4
• Calculated formula: C20 H24 N2 O4
• SMILES: O=C([O-])c1ccccc1.[O-]C(=O)c1ccccc1.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Co-crystallisation of benzoic acid derivatives with N-containing bases in solution and by mechanical grinding: stoichiometric variants, polymorphism and twinning
• Authors of publication: Skovsgaard, Signe; Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 444 - 453
• a: 12.4505 ± 0.0015 Å
• b: 24.448 ± 0.003 Å
• c: 19.153 ± 0.002 Å
• α: 90°
• β: 104.069 ± 0.004°
• γ: 90°
• Cell volume: 5655.1 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1856
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No