Information card for entry 7215561

Structure parameters

• Formula: C26 H20 N2 O6
• Calculated formula: C26 H20 N2 O6
• SMILES: c1(c(cccc1)O)C(=O)O.n1c2ccccc2nc2c1cccc2.c1(c(cccc1)O)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: 13.0229 ± 0.0013 Å
• b: 3.8561 ± 0.0003 Å
• c: 22.048 ± 0.002 Å
• α: 90°
• β: 104.322 ± 0.004°
• γ: 90°
• Cell volume: 1072.79 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200225
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No