Information card for entry 7200224

Structure parameters

• Formula: C20 H24 N2 O6
• Calculated formula: C20 H24 N2 O6
• SMILES: O=C([O-])c1c(O)cccc1.[O-]C(=O)c1c(O)cccc1.[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: 17.7236 ± 0.0006 Å
• b: 22.0059 ± 0.0007 Å
• c: 9.8501 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3841.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No