Information card for entry 7200226

Structure parameters

• Formula: C22 H26 N2 O8
• Calculated formula: C22 H26 N2 O8
• SMILES: N1(CCN(CC1)C(=O)C)C(=O)C.OC(=O)c1c(O)cccc1.OC(=O)c1c(O)cccc1
• 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: 11.59 ± 0.003 Å
• b: 13.283 ± 0.003 Å
• c: 13.73 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2113.7 ± 0.9 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: 0.074
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No