Information card for entry 7229895

Structure parameters

• Formula: C22 H24 N6 O7
• Calculated formula: C22 H24 N6 O7
• SMILES: O(c1cc(ccc1O)C(=O)O)C.O=C(N)c1cnccc1.O=C1N(C(=O)N(c2ncn(c12)C)C)C
• 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: 9.8016 ± 0.0014 Å
• b: 10.7859 ± 0.0015 Å
• c: 11.3248 ± 0.0016 Å
• α: 70.022 ± 0.003°
• β: 78.358 ± 0.003°
• γ: 86.692 ± 0.003°
• Cell volume: 1102 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7229904
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No