Information card for entry 7229899

Structure parameters

• Formula: C20 H20 N4 O6
• Calculated formula: C20 H20 N4 O6
• SMILES: O(c1cc(C(=O)O)ccc1O)C.O=C(N)c1ccncc1.c1(C(=O)N)ccncc1
• Title of publication: Co-crystals and Salts of Vanillic Acid and Vanillin with Amines
• Authors of publication: Amombo Noa, Francoise M.; Mehlana, Gift
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 896 - 905
• a: 19.046 ± 0.002 Å
• b: 7.1278 ± 0.0008 Å
• c: 15.6486 ± 0.0018 Å
• α: 90°
• β: 113.193 ± 0.002°
• γ: 90°
• Cell volume: 1952.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7229908
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No