Information card for entry 7200220

Structure parameters

• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: c1(ccccc1)C(=O)[O-].C1[NH2+]CC[NH2+]C1.c1(ccccc1)C(=O)[O-]
• 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: 8.346 ± 0.002 Å
• b: 8.243 ± 0.002 Å
• c: 24.679 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1697.8 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No