Information card for entry 7215557

Structure parameters

• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: O=C(O)c1ccccc1.O=C(O)c1ccccc1.n1c(nccc1)N
• 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: 13.9348 ± 0.0018 Å
• b: 8.862 ± 0.0011 Å
• c: 14.1261 ± 0.0017 Å
• α: 90°
• β: 100.712 ± 0.004°
• γ: 90°
• Cell volume: 1714 ± 0.4 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: 0.1135
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.682
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200221
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No