Information card for entry 7229902

Structure parameters

• Formula: C14 H20 N4 O4
• Calculated formula: C14 H20 N4 O4
• SMILES: Oc1c(cc(C(=O)O)cc1)OC.N12CN3CN(C2)CN(C1)C3
• 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: 17.887 ± 0.002 Å
• b: 7.0953 ± 0.0009 Å
• c: 23.419 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2972.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No