Information card for entry 7240142

Structure parameters

• Common name: 1-Naphthalene acetic acid + 2-amino-4,6-dimethylpyrimidine
• Chemical name: 1-Naphthalene acetic acid + 2-amino-4,6-dimethylpyrimidine
• Formula: C30 H29 N3 O4
• Calculated formula: C30 H29 N3 O4
• SMILES: OC(=O)Cc1c2c(ccc1)cccc2.n1c(nc(cc1C)C)N.OC(=O)Cc1c2c(cccc2)ccc1
• Title of publication: Calcium Cyclic Carboxylates as Structural Models for Calcium Carbonate Scale Inhibitors
• Authors of publication: Hong, Yuexian; Yufit, Dimitrii S.; Letzelter, Nathalie; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.4504 ± 0.0003 Å
• b: 12.4728 ± 0.0005 Å
• c: 28.0306 ± 0.001 Å
• α: 90°
• β: 95.076 ± 0.004°
• γ: 90°
• Cell volume: 2594.59 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No