Information card for entry 7229903

Structure parameters

• Formula: C12 H19 N2 O4.5
• Calculated formula: C12 H19 N2 O4.5
• SMILES: O=C(c1cc(c(cc1)O)OC)[O-].[NH2+]1CCNCC1.O
• 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: 30.274 ± 0.003 Å
• b: 6.7982 ± 0.0007 Å
• c: 14.2368 ± 0.0014 Å
• α: 90°
• β: 115.727 ± 0.002°
• γ: 90°
• Cell volume: 2639.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No