Information card for entry 7229907

Structure parameters

• Formula: C12 H12 N2 O5
• Calculated formula: C12 H12 N2 O5
• SMILES: O=C(O)c1cc(c(O)cc1)OC.O=n1ccncc1
• 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: 7.3089 ± 0.0006 Å
• b: 7.3878 ± 0.0006 Å
• c: 10.8979 ± 0.0009 Å
• α: 94.198 ± 0.001°
• β: 90.084 ± 0.002°
• γ: 98.051 ± 0.001°
• Cell volume: 581.05 ± 0.08 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: 0.0374
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No