Information card for entry 7229897

Structure parameters

• Formula: C14 H21 N2 O4.5
• Calculated formula: C14 H21 N2 O4.5
• SMILES: [NH+]12CCN(CC2)CC1.c1(c(ccc(c1)C(=O)[O-])O)OC.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: 25.812 ± 0.002 Å
• b: 10.0083 ± 0.0009 Å
• c: 11.1713 ± 0.001 Å
• α: 90°
• β: 99.7 ± 0.002°
• γ: 90°
• Cell volume: 2844.7 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7229906
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No