Information card for entry 7207221

Structure parameters

• Formula: C18 H17 N O2
• Calculated formula: C18 H17 N O2
• SMILES: c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)C[NH3+]
• Title of publication: Polymorphic supramolecular organic fluorophore composed of 2-naphthalenecarboxylic acid and benzylamine
• Authors of publication: Kobayashi, Yuhei; Kinuta, Takafumi; Sato, Tomohiro; Harada, Takunori; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1468
• a: 9.607 ± 0.002 Å
• b: 5.9725 ± 0.0014 Å
• c: 13.838 ± 0.004 Å
• α: 90°
• β: 110.434 ± 0.003°
• γ: 90°
• Cell volume: 744 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No