Information card for entry 7202312

Structure parameters

• Common name: bis((S)1-phenylethylammonium) 2,6-naphthalenedicarboxylate
• Chemical name: bis((S)1-phenylethylammonium) 2,6-naphthalenedicarboxylate
• Formula: C28 H30 N2 O4
• Calculated formula: C28 H30 N2 O4
• SMILES: c1c(ccc2cc(ccc12)C(=O)[O-])C(=O)[O-].c1(ccccc1)[C@H](C)[NH3+].c1(ccccc1)[C@H](C)[NH3+]
• Title of publication: Structural and melting point characterisation of six chiral ammonium naphthalene carboxylate salts
• Authors of publication: Lemmerer, Andreas; Bourne, Susan A.; Fernandes, Manuel A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1605
• a: 9.6656 ± 0.0012 Å
• b: 6.3707 ± 0.0009 Å
• c: 19.708 ± 0.002 Å
• α: 90°
• β: 96.025 ± 0.007°
• γ: 90°
• Cell volume: 1206.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No