Information card for entry 7240140

Structure parameters

• Common name: 1-Naphthalene acetic acid + 2-aminopyrimidine
• Chemical name: 1-Naphthalene acetic acid + 2-aminopyrimidine
• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: OC(=O)Cc1c2c(cccc2)ccc1.Nc1ncccn1
• 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: 10.3833 ± 0.0006 Å
• b: 6.9029 ± 0.0004 Å
• c: 20.2517 ± 0.0012 Å
• α: 90°
• β: 91.255 ± 0.003°
• γ: 90°
• Cell volume: 1451.19 ± 0.15 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: 0.128
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No